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

toluenethiol   2099 Toluenethiol

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    #  Species Formula
  2089 (CH3CH2)2S-BH3H13BC4S
  2090 CyclopentanthiolC5H10S
  2091 ThiacyclohexaneC5H10S
  2092 ThiophenolC6H6S
  2093 CyclohexanethiolC6H12S
  2094 2,3-Dimethyl-2-butanethiolC6H14S
  2095 2-Methyl-2-pentanethiolC6H14S
  2096 Butyl ethyl sulfideC6H14S
  2097 Methyl pentyl sulfideC6H14S
  2098 Methyl phenyl sulfideC7H8S
  2099 Toluenethiol C7H8S
  2100 3(tert-Butyl)-1-propeneC7H14S
  2101 1-HeptanethiolC7H16S
  2102 Benzyl methyl sulfideC8H10S
  2103 Ethyl phenyl sulfideC8H10S
  2104 Di-tert-butyl sulfideC8H18S
  2105 Diisobutyl sulfideC8H18S
  2106 Diphenyl sulfideC12H10S
  2107 Sulfur nitride (Geo)NS
  2108 Sulfur nitrideNS
  2109 Hydrogen isothiocyanateHCNS


ΔHf: 23.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Toluenethiol
 H=23.6 HR=C&P1970
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.79247786 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39386403 +1   59.9351916 +1    0.0000000 +0     1     2     0
  C     1.39385942 +1   59.9383338 +1 -179.9760565 +1     1     2     3
  C     1.39270610 +1  120.1660263 +1   -0.0212752 +1     3     1     2
  C     1.39275867 +1  120.1556258 +1   -0.0162092 +1     4     1     2
  H     1.08789340 +1  120.0819806 +1 -179.9246989 +1     1     3     2
  H     1.08845569 +1  119.9670715 +1  179.8625743 +1     3     1     2
  H     1.08841408 +1  119.9887792 +1 -179.8597911 +1     4     1     2
  H     1.08850713 +1  119.8352569 +1  179.6295331 +1     5     3     1
  H     1.08849032 +1  119.8165260 +1 -179.6318078 +1     6     4     1
  C     1.48908666 +1  120.1363333 +1  179.9283674 +1     2     5     6
  H     1.10631619 +1  112.0270323 +1   30.1873668 +1    12     2     5
  H     1.10630217 +1  112.0178634 +1  149.6966802 +1    12     2     5
  S     1.84367847 +1  106.0353125 +1  -90.0526573 +1    12     2     5
  H     1.33843315 +1   99.3798764 +1 -179.9785497 +1    15    12     2