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

in(iii)s2n2cl (tupbah)   5454 In(III)S2N2Cl (TUPBAH)

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    #  Species Formula
  5444 In(III)C3P (FOBFAE) (Geo)C6H18PIn
  5445 Indium(II) sulfideSIn
  5446 InF2(CH3S)CH3F2SIn
  5447 InF2(CH3S) (Geo)CH3F2SIn
  5448 InF2(Me2S)(+)C2H6F2SIn
  5449 InF2(Me2S)(+) (Geo)C2H6F2SIn
  5450 Indium chloride, cationClIn
  5451 Indium chloride (Geo)ClIn
  5452 Indium chlorideClIn
  5453 In(III)S2N2Cl (TUPBAH) (Geo)C10H22N2S2ClIn
  5454 In(III)S2N2Cl (TUPBAH) C10H22N2S2ClIn
  5455 In(III)C2Cl2(-) (AQIFEL) (Geo)C2H6Cl2In
  5456 In(III)C2Cl2(-) (AQIFEL)C2H6Cl2In
  5457 In(III)Cl2O2N2 (CAKCAS) (Geo)C17H15N2O2Cl2In
  5458 In(III)Cl2O2N2 (CAKCAS)C17H15N2O2Cl2In
  5459 Indium trichloride (Geo)Cl3In
  5460 Indium trichlorideCl3In
  5461 In(III)O2Cl3 (VUKKOB) (Geo)H4O2Cl3In
  5462 In(III)Cl6(3-) (FUVCAA) (Geo)Cl6In
  5463 In(III)Cl6(3-) (FUVCAA)Cl6In
  5464 InH3-GaH3, complex (Geo)H6GaIn


ΔHf: -90.1 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
In(III)S2N2Cl (TUPBAH)
 H=-90.1 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.48333545 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.47880662 +1  109.9934497 +1    0.0000000 +0     1     2     0
  N     2.36887388 +1   80.4503977 +1 -130.6520616 +1     1     2     3
  C     2.78990141 +1   97.9737241 +1  170.0112957 +1     2     1     3
  C     2.50152651 +1   62.0143728 +1 -132.8550160 +1     5     2     1
 Cl     2.41362777 +1  113.4814964 +1  -90.4461097 +1     1     2     4
  C     1.86662915 +1  102.3416384 +1 -157.2460046 +1     3     1     2
  C     1.54887428 +1  110.6288201 +1   34.0851723 +1     8     3     1
  N     1.49550983 +1  110.7238685 +1  -57.0706827 +1     9     8     3
  C     1.49252113 +1  111.5814365 +1  175.6303653 +1    10     9     8
  C     1.52546484 +1  109.9422858 +1 -123.2106887 +1     8     3     9
  C     1.52843986 +1  106.9244984 +1 -119.4016686 +1     8     3    12
  C     1.54552015 +1  109.7806120 +1  -89.5720255 +1    11    10     9
  H     2.14454848 +1  100.8917628 +1   48.2528863 +1     4     1     2
  H     1.78175744 +1   65.9002237 +1 -150.7346819 +1    15     4     1
  H     1.09505996 +1  150.6224186 +1   39.7693300 +1     5     2     6
  H     1.10156614 +1   90.9748786 +1 -128.3363730 +1     5     2    17
  H     1.09790166 +1   89.1561383 +1 -105.2721389 +1     5     2    18
  H     1.09800507 +1  147.6020113 +1   37.2728193 +1     6     5     2
  H     1.09570963 +1   91.9433056 +1  128.2621231 +1     6     5    20
  H     1.10061287 +1   91.7750437 +1  106.7350616 +1     6     5    21
  H     1.11245718 +1  110.0756283 +1  121.1232759 +1     9     8    10
  H     1.11157903 +1  109.2603166 +1  116.4120750 +1     9     8    23
  H     1.11034741 +1  112.5129373 +1  122.3820114 +1    11    10    14
  H     1.11610410 +1  108.5459283 +1  117.4420858 +1    11    10    25
  H     1.09545561 +1  111.6948228 +1  179.8874186 +1    12     8     3
  H     1.09776549 +1  113.5244145 +1 -121.9866056 +1    12     8    27
  H     1.10138339 +1  111.2118695 +1 -118.8753070 +1    12     8    28
  H     1.09761677 +1  112.6369125 +1  -59.7481289 +1    13     8     3
  H     1.10049943 +1  111.5989998 +1  119.6346190 +1    13     8    30
  H     1.09585209 +1  111.6142514 +1  119.2087248 +1    13     8    31
  H     1.11029865 +1  109.8985361 +1 -179.3709829 +1    14    11    10
  H     1.11378661 +1  110.4900522 +1 -117.3978625 +1    14    11    33
  H     1.03881730 +1  105.4594042 +1 -146.2516668 +1     4     1    15
  H     1.03987445 +1  108.5256164 +1  119.6990634 +1    10     9    11
  C     1.52806429 +1   34.9474201 +1  126.6686309 +1     6     5    22
  C     1.11417120 +1   41.2160683 +1   34.7348762 +1    15     4    16