PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

fe_dic_thior   3405 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)

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    #  Species Formula
  3395 FeF2F2Fe
  3396 FeF2 (Geo)F2Fe
  3397 Iron(VI) difluoride dioxideO2F2Fe
  3398 FeF3F3Fe
  3399 Fe(III)F6F6Fe
  3400 Fe(III)F6 d5 (Geo)F6Fe
  3401 Fe(CO)4(PEt3)C10H15O4PFe
  3402 FeSSFe
  3403 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3404 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3405 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo) C16H18N2O2S2Fe
  3406 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3407 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3408 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3410 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3411 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3412 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3413 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3414 Iron(I) chloride (Geo)ClFe
  3415 Iron(I) chlorideClFe


REF: J. Takacs, E. Soos, Z. Nagy-Magos, L. Marko, G. Gervasio, and T. Hoffmann, Inorg. Chim. Acta, 166, 39 (1989).
  
 PULAY SHIFT=10 PM7
Dicarbonyl ethylenediamine bis(phenylthiolato) iron
 <Fe-S><Fe-S><><Fe-N><N-Fe-S><><Fe-N><N-Fe-N><><Fe-C><C-Fe-S> GR=TSNMM89
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.32600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.33800000 +1  171.3268501 +1  180.0000000 +0     1     2     0
  N     2.04100000 +1   86.8000000 +1   20.4027349 +1     1     2     3
  N     2.03200000 +1   82.3000000 +1  -89.5203856 +1     1     4     2
  C     1.76100000 +1   93.2000000 +1  -74.3086961 +1     1     2     3
  C     1.75827918 +1   93.5694219 +1 -162.7519381 +1     1     2     3
  O     1.15466996 +1  179.4143499 +1 -105.4558070 +1     6     1     2
  O     1.15764128 +1  179.6708998 +1  -80.7609032 +1     7     1     2
  C     1.50506520 +1  111.0944243 +1  105.3873419 +1     4     1     2
  C     1.52785543 +1  106.6636934 +1  -40.3238539 +1    10     4     1
  C     1.77297443 +1  108.6454702 +1 -130.0166323 +1     2     1     3
  C     1.39517326 +1  118.7339817 +1  120.5025245 +1    12     2     1
  C     1.39338738 +1  119.6718208 +1  179.8775213 +1    13    12     2
  C     1.39396722 +1  120.2039303 +1   -0.0398007 +1    14    13    12
  C     1.39359439 +1  119.8840846 +1   -1.1172378 +1    15    14    13
  C     1.39327414 +1  120.2331631 +1    0.9047118 +1    16    15    14
  C     1.77225076 +1  107.7126131 +1  126.3518166 +1     3     1     2
  C     1.39554791 +1  120.4631991 +1   61.2394902 +1    18     3     1
  C     1.39311666 +1  119.6056076 +1 -179.6058342 +1    19    18     3
  C     1.39382508 +1  120.2173222 +1   -0.3160476 +1    20    19    18
  C     1.39398798 +1  119.9156837 +1   -0.7678520 +1    21    20    19
  C     1.39356239 +1  120.1990005 +1    0.9196415 +1    22    21    20
  H     1.08984839 +1  120.8195473 +1    1.5413453 +1    13    12     2
  H     1.08913447 +1  119.8519763 +1 -179.5100748 +1    14    13    12
  H     1.08850688 +1  120.0233571 +1  179.8646992 +1    15    14    13
  H     1.08991466 +1  119.9367543 +1 -178.2011544 +1    16    15    14
  H     1.09248426 +1  119.2571679 +1 -177.0612805 +1    17    16    15
  H     1.09269649 +1  120.9939975 +1    2.6835631 +1    19    18     3
  H     1.08985263 +1  119.8429572 +1 -179.4423220 +1    20    19    18
  H     1.08858505 +1  120.0657948 +1 -179.8154303 +1    21    20    19
  H     1.08906610 +1  119.9511021 +1 -178.5194499 +1    22    21    20
  H     1.08959341 +1  119.5210491 +1 -178.5096335 +1    23    22    21
  H     1.03874358 +1  110.5011103 +1  -15.5132615 +1     4     1     2
  H     1.03511823 +1  111.3744528 +1 -133.5109783 +1     4     1     2
  H     1.04050792 +1  111.1163320 +1  164.6010893 +1     5     1     2
  H     1.04044618 +1  112.2373285 +1   47.7256930 +1     5     1     2
  H     1.11829512 +1  109.3340138 +1   80.1491476 +1    10     4     1
  H     1.10917068 +1  111.4767085 +1 -162.0722032 +1    10     4     1
  H     1.11802454 +1  111.5465221 +1  -69.7096009 +1    11    10     4
  H     1.10964493 +1  111.4741589 +1  171.2317909 +1    11    10     4