Accuracy

thiourea   2118 Thiourea

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

    

    #  Species Formula
  2108 Hydrogen isothiocyanateHCNS
  2109 Methyl isothiocyanate (Geo)C2H3NS
  2110 Methyl isothiocyanateC2H3NS
  2111 Methyl thiocyanateC2H3NS
  2112 EthanethioamideC2H5NS
  2113 4-MethylthiazoleC4H5NS
  2114 BenzothiazoleC7H5NS
  2115 BenzenecarbothioamideC7H8NS
  2116 N,N-(Dimethyl)thiobenzamideC9H11NS
  2117 PhenothiazineC12H9NS
  2118 Thiourea CH4N2S
  2119 TetramethylthioureaC5H12N2S
  2120 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2121 Sulfur monoxide (triplet)OS
  2122 HOSHOS
  2123 Carbon oxysulfideCOS
  2124 Ethyne sulfenic acidC2H2OS
  2125 Thiolacetic acidC2H4OS
  2126 Dimethyl sulfoxideC2H6OS
  2127 Dimethyl sulfoxide (Geo)C2H6OS
  2128 S-EthylthioacetateC4H8OS


ΔHf: 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