PM7 Accuracy

thiourea   2121 Thiourea

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    #  Species Formula
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanateC2H3NS
  2114 Methyl thiocyanateC2H3NS
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS
  2118 BenzenecarbothioamideC7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 PhenothiazineC12H9NS
  2121 Thiourea CH4N2S
  2122 TetramethylthioureaC5H12N2S
  2123 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2124 Sulfur monoxide (triplet)OS
  2125 HOSHOS
  2126 Carbon oxysulfideCOS
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acidC2H4OS
  2129 Dimethyl sulfoxideC2H6OS
  2130 Dimethyl sulfoxide (Geo)C2H6OS
  2131 S-EthylthioacetateC4H8OS


DHf: 5.5 kcal/mol,     REF: P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)
  
 PM7
Thiourea
 H=5.5 HR=WSHC2003
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.68662701  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.37006521  1  121.6615628  1    0.0000000  0     2     1     0
  N     1.37006241  1  121.6315012  1  179.9997658  1     2     1     3
  H     1.00679036  1  119.6662977  1   -0.0002345  1     3     2     1
  H     0.99623737  1  123.8596889  1  179.9995869  1     3     2     1
  H     1.00678299  1  119.6720017  1    0.0002108  1     4     2     1
  H     0.99624094  1  123.8583868  1  179.9998836  1     4     2     1