Accuracy

me2so2r   2140 Dimethyl sulfone (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2130 Benzenesulfenic acidC6H6OS
  2131 Dipropyl sulfoxideC6H14OS
  2132 PhenoxathiinC12H8OS
  2133 Diphenyl sulfoxideC12H10OS
  2134 ThioxanthoneC13H8OS
  2135 Bis-diethylamine sulfoxideC8H20N2OS
  2136 Sulfur dioxide (Geo)O2S
  2137 Sulfur dioxideO2S
  2138 S(OH)2H2O2S
  2139 Dimethyl sulfoneC2H6O2S
  2140 Dimethyl sulfone (Geo) C2H6O2S
  2141 Methylethyl sulfoneC3H8O2S
  2142 2,5-Dihydrothiophene sulfoneC4H6O2S
  2143 Divinyl sulfoneC4H6O2S
  2144 Diethyl sulfoneC4H10O2S
  2145 Methyl-i-propyl sulfoneC4H10O2S
  2146 Methyl n-butyl sulfoneC5H12O2S
  2147 Methyl-t-butyl sulfoneC5H12O2S
  2148 Di-n-propyl sulfoneC6H14O2S
  2149 Ethyl-t-butyl sulfoneC6H14O2S
  2150 Diethoxy ethylthiomethaneC7H16O2S


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
Dimethyl sulfone
 <S-C> <><C-S-C> <S=O> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.83171400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.77930314 +1  102.8306480 +1    0.0000000 +0     2     1     0
  O     1.48446100 +1  107.6012217 +1  113.8005744 +1     2     1     3
  O     1.44323516 +1  107.8901831 +1  131.6283973 +1     2     1     4
  H     1.09583062 +1  109.9691957 +1 -179.8550110 +1     1     2     3
  H     1.09031388 +1  111.7858187 +1 -118.6904342 +1     1     2     6
  H     1.09050746 +1  111.7482408 +1 -122.6917989 +1     1     2     7
  H     1.10069979 +1  110.7581223 +1  179.8192276 +1     3     2     1
  H     1.09545799 +1  112.4031100 +1 -118.5429736 +1     3     2     9
  H     1.09514596 +1  112.5099238 +1 -122.6184998 +1     3     2    10