Accuracy

sic3s(-) (itiboc)   2229 SiC3S(-) (ITIBOC)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  2219 NaHSO4.(H2O)2 (Geo)H5O6NaS
  2220 Sodium sulfateO4Na2S
  2221 Magnesium sulfideMgS
  2222 Magnesium sulfide (Geo)MgS
  2223 Magnesium hydride hydrosulfideH2MgS
  2224 Magnesium hydrosulfide hydroxideH2OMgS
  2225 Aluminum sulfideAlS
  2226 CH3-S-SiH3CH6SiS
  2227 CH3-S-SiH3 (Geo)CH6SiS
  2228 SiC3S(-) (ITIBOC) (Geo)C9H21O3SiS
  2229 SiC3S(-) (ITIBOC) C9H21O3SiS
  2230 Phosphorus monosulfidePS
  2231 Phosphorus sulfidePS
  2232 Thiophosphoryl fluoride (Geo)F3PS
  2233 Sulfur dimer (Geo)S2
  2234 Sulfur dimerS2
  2235 HS2HS2
  2236 H2S2 (Geo)H2S2
  2237 Hydrogen disulfideH2S2
  2238 BS2BS2
  2239 S-B-B-SB2S2


ΔHf: -317.9 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 CHARGE=-1 PM7
SiC3S(-) (ITIBOC)
 H=-317.9 HR=PW91D
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Si     2.00073456 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.61428410 +1  112.7596825 +1    0.0000000 +0     2     1     0
  C     1.36543147 +1  146.8265049 +1 -119.8902414 +1     3     2     1
  H     1.12305813 +1  103.1376445 +1   90.5052604 +1     4     3     1
  C     1.54186460 +1  112.9781406 +1 -118.5204596 +1     4     3     5
  H     1.09770260 +1  110.1153328 +1   53.0084392 +1     6     4     3
  H     1.08773292 +1  111.5227429 +1  121.1365279 +1     6     4     7
  H     1.09735413 +1  110.8957896 +1  121.4522833 +1     6     4     8
  C     1.54899861 +1  111.1059640 +1 -124.2585133 +1     4     3     6
  H     1.09391163 +1  110.0872795 +1  -51.8320003 +1    10     4     3
  H     1.08832060 +1  111.1235922 +1 -120.8028242 +1    10     4    11
  H     1.09473082 +1  110.6104668 +1 -120.7179917 +1    10     4    12
  O     1.61096373 +1  113.0815778 +1 -119.2067394 +1     2     1     3
  C     1.36241851 +1  149.1593017 +1 -108.2178948 +1    14     2     1
  H     1.12293605 +1  103.8762604 +1 -103.8774424 +1    15    14     4
  C     1.54143277 +1  113.4916559 +1 -119.2019349 +1    15    14    16
  H     1.09809980 +1  110.1368387 +1   55.3456485 +1    17    15    14
  H     1.08798636 +1  111.4470490 +1  120.8682236 +1    17    15    18
  H     1.09650044 +1  111.0740573 +1  121.5225025 +1    17    15    19
  C     1.55050674 +1  109.8875882 +1 -123.8016514 +1    15    14    17
  H     1.09406050 +1  109.8409539 +1  -52.7403290 +1    21    15    14
  H     1.08801705 +1  111.1636664 +1 -120.7094793 +1    21    15    22
  H     1.09398389 +1  110.6438955 +1 -120.9885640 +1    21    15    23
  O     1.61016495 +1  111.5375330 +1 -121.1098475 +1     2     1    14
  C     1.36476800 +1  148.2214255 +1 -129.8048429 +1    25     2     1
  H     1.12312929 +1  103.2422387 +1 -179.6031005 +1    26    25    11
  C     1.54247590 +1  112.5154832 +1 -118.3276530 +1    26    25    27
  H     1.09729447 +1  110.0392807 +1   54.3329676 +1    28    26    25
  H     1.08797146 +1  111.4006149 +1  121.0330651 +1    28    26    29
  H     1.09694291 +1  110.9567029 +1  121.5044623 +1    28    26    30
  C     1.54816653 +1  111.4698656 +1 -124.3655436 +1    26    25    28
  H     1.09444922 +1  110.0053522 +1  -51.1827361 +1    32    26    25
  H     1.08829838 +1  111.1813060 +1 -120.7155868 +1    32    26    33
  H     1.09460045 +1  110.7700507 +1 -120.8507126 +1    32    26    34