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

ga(ch3o)2(ch3s)r   3821 Ga(CH3O)2(CH3S) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3811 Gallium fluorideFGa
  3812 Ga(III)C2F2(-) (CUPQUZ) (Geo)C2H6F2Ga
  3813 Ga(III)C2F2(-) (CUPQUZ)C2H6F2Ga
  3814 [Ga(III)F2.(Me2N)](+)C2H6NF2Ga
  3815 [Ga(III)F2.(Me2N)](+) (Geo)C2H6NF2Ga
  3816 Gallium trifluoride (Geo)F3Ga
  3817 Gallium trifluorideF3Ga
  3818 Ga(III)F6(3-) (BUYFOQ01) (Geo)F6Ga
  3819 Ga(III)F6(3-) (BUYFOQ01)F6Ga
  3820 Ga(CH3O)2(CH3S)C3H9O2SGa
  3821 Ga(CH3O)2(CH3S) (Geo) C3H9O2SGa
  3822 [Ga(III)F2](+).H2SH2F2SGa
  3823 [Ga(III)F2](+).H2S (Geo)H2F2SGa
  3824 Ga(III)S6 (EDTCGA01) (Geo)C15H30N3S6Ga
  3825 Ga(III)S6 (EDTCGA01)C15H30N3S6Ga
  3826 Gallium chloride (Geo)ClGa
  3827 Gallium chlorideClGa
  3828 Chlorotrimethyl gallium, anion (Geo)C3H9ClGa
  3829 Dichlorodimethyl gallium, anion (Geo)C2H6Cl2Ga
  3830 Ga(III)CNCl2 (AFAJUM) (Geo)C5H15N2Cl2Ga
  3831 Ga(III)CNCl2 (AFAJUM)C5H15N2Cl2Ga


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
Ga(CH3O)2(CH3S)
 <Ga-O> <><> <Ga-S> GR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.82036500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.81384058 +1  120.3843559 +1    0.0000000 +0     1     2     0
  S     2.20115000 +1  117.7249776 +1 -179.9313051 +1     1     2     3
  C     1.38821745 +1  124.4508328 +1   -0.2170262 +1     2     1     3
  C     1.39013708 +1  123.3109094 +1    0.1947125 +1     3     1     2
  C     1.82200858 +1  102.8591402 +1   -0.1586485 +1     4     1     2
  H     1.09650827 +1  111.1214282 +1  -62.2749906 +1     5     2     1
  H     1.09662609 +1  111.0991750 +1  124.3535928 +1     5     2     8
  H     1.10207818 +1  104.1655343 +1  117.7981030 +1     5     2     9
  H     1.09637025 +1  111.2503639 +1   62.4261766 +1     6     3     1
  H     1.09647110 +1  111.2350247 +1 -124.5601017 +1     6     3    11
  H     1.10236175 +1  103.8963803 +1 -117.7054080 +1     6     3    12
  H     1.09660090 +1  112.7914705 +1  -61.9249418 +1     7     4     1
  H     1.09671247 +1  112.8321171 +1  122.4095617 +1     7     4    14
  H     1.09846879 +1  107.5896901 +1  118.7844288 +1     7     4    15