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

dipropyldithiocarbamic acid   2262 Dipropyldithiocarbamic acid

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    #  Species Formula
  2252 (C2H5S)2C4H10S2
  2253 1,4-ButanedithiolC4H10S2
  2254 3,6-DithiaoctaneC6H14S2
  2255 Dipropyl disulfideC6H14S2
  2256 Ethyl tert-butyl disulfideC6H14S2
  2257 Isopropyl tert-butyl disulfideC7H16S2
  2258 Di-tert-butyl disulfideC8H18S2
  2259 DibutyldisulfideC8H18S2
  2260 Diphenyl disulfideC12H10S2
  2261 Diisopropyldithiocarbamic acidC7H15NS2
  2262 Dipropyldithiocarbamic acid C7H15NS2
  2263 S2(CN)2C2N2S2
  2264 ThiocyanogenC2N2S2
  2265 Bis-diethylamino disulfideC8H20N2S2
  2266 1,3-Dithiolan-2-oneC3H4OS2
  2267 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2268 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2269 Cys-cys (Geo)C6H12N2O3S2
  2270 CYS-CYSC6H12N2O3S2
  2271 Met-met (Geo)C10H20N2O3S2
  2272 Diphenyl disulfoneC12H10O4S2


ΔHf: -3.6 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Dipropyldithiocarbamic acid
 H=-3.63 HR=NIST
  N     0.00903747 +1  -0.04468609 +1  -0.03013419 +1
  C     1.04836459 +1   0.12906317 +1   1.00768093 +1
  C     0.41197779 +1   0.26918155 +1   2.40149270 +1
  C     1.50626136 +1   0.44840980 +1   3.44960184 +1
  C    -0.48989100 +1   1.22042489 +1  -0.59935347 +1
  C     0.31997174 +1   1.62535577 +1  -1.84444285 +1
  C    -0.20467797 +1   2.94888693 +1  -2.39175822 +1
  C    -0.41675186 +1  -1.25821107 +1  -0.39874116 +1
  S     0.11061565 +1  -2.69301052 +1   0.27377026 +1
  S    -1.65043220 +1  -1.32148001 +1  -1.71968389 +1
  H     1.76524864 +1  -0.72820930 +1   0.99461060 +1
  H     1.65315272 +1   1.03087719 +1   0.76093088 +1
  H    -0.19549783 +1  -0.62959688 +1   2.63584445 +1
  H    -0.29093250 +1   1.12129408 +1   2.42481144 +1
  H     2.12690011 +1   1.32814991 +1   3.24792776 +1
  H     2.16795077 +1  -0.42664653 +1   3.49243138 +1
  H     1.07549968 +1   0.57471033 +1   4.45054190 +1
  H    -1.57674922 +1   1.15882450 +1  -0.83422488 +1
  H    -0.41297533 +1   2.01784820 +1   0.17832585 +1
  H     0.26405810 +1   0.84046086 +1  -2.62445811 +1
  H     1.39405556 +1   1.70955348 +1  -1.59157463 +1
  H    -1.25307876 +1   2.87192546 +1  -2.70512974 +1
  H    -0.13614180 +1   3.75385138 +1  -1.65119772 +1
  H     0.37015388 +1   3.26684935 +1  -3.27115272 +1
  H    -1.84745283 +1  -2.65452376 +1  -1.76360403 +1