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

fe_dim_car   3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)

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    #  Species Formula
  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
  3416 Fe(II)(H2O)5.ClH10O5ClFe
  3417 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3418 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3419 FeCl2Cl2Fe


REF: J. Ahmed and J. A. Ibers, Inorg. Chem., 16, 935 (1977).
  
 UHF SYMMETRY QUARTET PM7
Tris(N,N-dimethylthiocarbamato)-iron(III)
 <Fe-S> <Fe-O><S-Fe-O> <S-Fe-S> GR=AI1977
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.42800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.08800000 +1   68.9000000 +1    0.0000000 +0     1     2     0
  S     2.42800000 +0  103.1000000 +1  178.4759684 +1     1     2     3
  O     2.08800000 +0  104.2274171 +1  108.1687110 +1     1     2     3
  S     2.42800000 +0  165.9946791 +1  -29.7493985 +1     1     2     3
  O     2.08800000 +0   95.8769151 +1  104.2354017 +1     1     3     2
  N     2.79658340 +1   98.8688494 +1    0.6603967 +1     2     1     3
  N     2.79526875 +1   99.7389520 +1 -101.7354901 +1     4     1     2
  N     2.27102977 +1  132.8221493 +1   95.6570140 +1     7     1     3
  C     1.28202346 +1  101.2048223 +1   -0.5078785 +1     3     1     2
  C     1.26907309 +1  102.7817444 +1  100.2358578 +1     5     1     2
  C     1.27030800 +1  102.3844942 +1   96.8574495 +1     7     1     3
  C     1.46520675 +1   97.2875139 +1 -152.4705283 +1     8    13     7
  C     1.46283442 +1   91.6497680 +1  179.5990055 +1     8     2     1
  C     1.46461319 +1   98.1310570 +1   84.4937371 +1     9    15     8
  C     1.46230638 +1   91.5153369 +1 -177.6718140 +1     9     4     1
  C     1.46485842 +1   91.6667128 +1  179.4912434 +1    10     7     1
  C     1.46225034 +1  117.2784825 +1  129.5607739 +1    10    18    17
  H     1.10379814 +1  110.6361587 +1 -138.6286820 +1    14     8    13
  H     1.11227284 +1  110.8909438 +1  -19.2892702 +1    14     8    13
  H     1.10353519 +1  110.6478338 +1  100.0588064 +1    14     8    13
  H     1.11183270 +1  110.6642422 +1  -24.2692957 +1    16     9    15
  H     1.10315562 +1  110.6576346 +1   95.0989347 +1    16     9    15
  H     1.10350479 +1  110.7015751 +1 -143.5090817 +1    16     9    15
  H     1.10324660 +1  110.8363277 +1 -118.2087249 +1    18    10     7
  H     1.11174174 +1  110.6628630 +1    1.2089835 +1    18    10     7
  H     1.10325606 +1  110.4978067 +1  120.3912984 +1    18    10     7
  H     1.10799272 +1  111.1011409 +1   58.9016006 +1    15     8     2
  H     1.10279900 +1  110.9898303 +1  178.6924870 +1    15     8     2
  H     1.10808593 +1  111.0106260 +1  -61.4612147 +1    15     8     2
  H     1.10784617 +1  110.9953447 +1   62.0785604 +1    17     9     4
  H     1.10236796 +1  111.0162906 +1 -178.0528444 +1    17     9     4
  H     1.10772703 +1  111.0342930 +1  -58.3177430 +1    17     9     4
  H     1.10255735 +1  110.9028190 +1   13.8534538 +1    19    10    18
  H     1.10805275 +1  111.0399828 +1  133.2128217 +1    19    10    18
  H     1.10711629 +1  111.0525753 +1 -106.4693455 +1    19    10    18