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

sio2s2n (ebupia)   2288 SiO2S2N (EBUPIA)

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    #  Species Formula
  2278 Magnesium dithiol (Geo)H4MgS2
  2279 Mg(II)(H2O)4(H2S)2H12O4MgS2
  2280 Mg(II)(H2O)4(H2S)2 (Geo)H12O4MgS2
  2281 Mg(II)S2O4 (KIWSEO) (Geo)C10H12N2O4MgS2
  2282 Mg(II)S2O4 (KIWSEO)C10H12N2O4MgS2
  2283 Mg(II)S2N2O2 (EHUFUI) (Geo)C20H22N2O2F6MgS2
  2284 Mg(II)S2N2O2 (EHUFUI)C20H22N2O2F6MgS2
  2285 SiC2S2 (GUMZUJ) (Geo)C8H10SiS2
  2286 SiC2S2 (GUMZUJ)C8H10SiS2
  2287 SiO2S2N (EBUPIA) (Geo)C17H17NO4SiS2
  2288 SiO2S2N (EBUPIA) C17H17NO4SiS2
  2289 Si2C4S2 (CADLOI) (Geo)C4H12Si2S2
  2290 Si2C4S2 (CADLOI)C4H12Si2S2
  2291 Sulfur, trimer (open chain)S3
  2292 HS3HS3
  2293 Hydrogen trisulfideHS3
  2294 2,3,4-TrithiapentaneC2H6S3
  2295 1,3-Dithiol-2-thioneC3H2S3
  2296 1,3-Dithiolan-2-thioneC3H4S3
  2297 TrimethylthioboraneH9BC3S3
  2298 TriethylthioboraneH15BC6S3


ΔHf: -175.6 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.
  
 PM7
SiO2S2N (EBUPIA)
 H=-175.6 HR=PW91D
 Si     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.16984102 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.71458093 +1   93.7390535 +1    0.0000000 +0     1     2     0
  O     1.66398739 +1   91.0570600 +1  172.7750272 +1     1     2     3
  C     1.97454435 +1  120.9565557 +1  -84.5851968 +1     1     2     4
  O     2.17173852 +1  171.1947668 +1   57.1155893 +1     4     1     2
  O     2.15404854 +1  150.8936962 +1   71.4758461 +1     3     1     2
  N     1.51204863 +1  115.7897985 +1 -111.3172020 +1     5     1     2
  C     1.77523798 +1  108.0146918 +1   15.4704383 +1     2     1     3
  C     1.20952379 +1   32.0711375 +1  101.9036965 +1     6     4     2
  C     1.48786772 +1  123.5852170 +1  177.3037329 +1    10     6     4
  C     1.21970920 +1   33.0426547 +1  -92.6133996 +1     7     3     1
  C     1.39708563 +1  124.9449365 +1  -25.4364072 +1     9     2     1
  H     1.11693918 +1  105.2161922 +1  121.6687681 +1     5     1     8
  H     1.11473784 +1  108.3341774 +1  113.9180319 +1     5     1    14
  C     1.39927175 +1  115.8744344 +1 -177.0253364 +1     9     2    13
  H     1.09204185 +1  120.7372789 +1   -3.3735485 +1    16     9     2
  C     1.39422465 +1  124.7745709 +1 -174.1495101 +1    11    10     6
  C     2.42257830 +1  144.9585652 +1  178.5233647 +1    11    10    18
  H     1.08713779 +1  150.1580792 +1    1.6261308 +1    19    11    10
  C     1.39727313 +1  120.7762624 +1 -176.4344157 +1    13     9     2
  H     1.09228016 +1  119.4873509 +1  179.2502897 +1    21    13     9
  C     1.38890738 +1   29.8723362 +1   -0.0489853 +1    19    11    20
  H     1.09525325 +1  120.2722554 +1 -179.9346748 +1    23    19    11
  C     1.38996665 +1  119.8194243 +1 -179.7751765 +1    21    13    22
  H     1.08724698 +1  120.2323480 +1 -179.8403220 +1    25    21    13
  C     1.39604351 +1   89.6473393 +1  179.9954721 +1    19    11    23
  H     1.08908916 +1  119.8274716 +1  179.9680563 +1    27    19    11
  C     1.50452109 +1  109.5925320 +1  151.3390652 +1     8     5     1
  H     1.10173251 +1  111.5947707 +1   57.9235389 +1    29     8     5
  H     1.10660562 +1  110.1088788 +1 -120.1374969 +1    29     8    30
  H     1.10257601 +1  110.9994728 +1 -118.5889122 +1    29     8    31
  C     1.39001397 +1  120.3239350 +1  179.7511147 +1    27    19    28
  H     1.09140798 +1  118.9594100 +1 -179.4294923 +1    33    27    19
  C     1.50259322 +1  111.1943244 +1  120.5413710 +1     8     5    29
  H     1.10145760 +1  110.8911283 +1 -175.2748667 +1    35     8     5
  H     1.11094688 +1  110.4857889 +1 -118.4969002 +1    35     8    36
  H     1.10173504 +1  111.8263464 +1 -119.7342626 +1    35     8    37
  C     1.39667339 +1  119.6160664 +1 -179.9463274 +1    25    21    26
  H     1.08987576 +1  119.6292183 +1 -179.7928146 +1    39    25    21
  H     1.07489680 +1  110.5823975 +1  120.3814563 +1     8     5    35
  S     1.77502403 +1  126.6923534 +1   -1.1469136 +1    18    11    10