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

Au(III)2C4S2 (CULYIR)   7877 Au(III)2C4S2 (CULYIR)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7867 Au(I)I2(-) (GANJUA) (Geo)I2Au
  7868 Gold(I) diiodide, anionI2Au
  7869 Au(III)I4(-) (GEJQUH) (Geo)I4Au
  7870 Gold(iii) tetraiodide, anionI4Au
  7871 Gold, dimer (Geo)Au2
  7872 Gold, dimerAu2
  7873 Au(III)2C4N2 (DEVLUL) (Geo)C6H20N2Au2
  7874 Au(III)2C4N2 (DEVLUL)C6H20N2Au2
  7875 Au(I)2P4 (DUKREG01) (Geo)C10H28P4Au2
  7876 Au(III)2C4S2 (CULYIR) (Geo)C8H22S2Au2
  7877 Au(III)2C4S2 (CULYIR) C8H22S2Au2
  7878 Au(II)2C4Cl2 (EMPLAU) (Geo)C12H28P2Cl2Au2
  7879 Au(II)2C5I (BIBPIL) (Geo)C9H23P2IAu2
  7880 Au(I)2P2I2 (FUWFIM) (Geo)C6H18P2I2Au2
  7881 (Au(CH3)2(CN))4C12H24N4Au4
  7882 (Au(CH3)2(CN))4 (Geo)C12H24N4Au4
  7883 Mercury, dicationHg
  7884 Mercury, cationHg
  7885 Mercury, atomHg
  7886 Mercury hydride (Geo)HHg
  7887 Mercury hydrideHHg


ΔHf: 65.8 kcal/mol,     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.
  
 UHF PM7
Au(III)2C4S2 (CULYIR)
 H=65.8 HR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Au     3.53184369 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.49054649 +1   44.7514760 +1    0.0000000 +0     1     2     0
  S     2.49049153 +1   44.7056328 +1 -170.5149352 +1     2     1     3
  C     2.08331610 +1  136.3687218 +1   -9.0059635 +1     1     2     3
  C     2.08298864 +1  138.3969965 +1 -173.7303665 +1     1     2     5
  C     2.08315319 +1  138.7122146 +1  177.9973177 +1     2     1     4
  C     2.08345788 +1  136.6247632 +1  174.9086562 +1     2     1     7
  C     1.88082687 +1  108.7349419 +1 -110.5504922 +1     3     1     2
  C     1.51532421 +1  114.4771356 +1   49.7978168 +1     9     3     1
  C     1.88097639 +1  108.7072742 +1 -110.1276345 +1     4     2     1
  C     1.51531940 +1  114.5217226 +1   50.0113558 +1    11     4     2
  H     1.07919855 +1  110.2401122 +1 -173.4298123 +1     5     1     2
  H     1.08504625 +1  100.3901747 +1  120.7726649 +1     5     1    13
  H     1.08799623 +1   99.9827410 +1  118.1804541 +1     5     1    14
  H     1.08195139 +1  106.0240269 +1 -136.5634272 +1     6     1     2
  H     1.08176115 +1  102.7961539 +1 -122.4310976 +1     6     1    16
  H     1.08775542 +1  101.0802948 +1 -119.1687768 +1     6     1    17
  H     1.08607992 +1  101.3909126 +1    7.4114091 +1     7     2     1
  H     1.08102488 +1  105.6111941 +1  119.3095690 +1     7     2    19
  H     1.08384606 +1  102.8442459 +1  122.3772081 +1     7     2    20
  H     1.08879654 +1   99.9748805 +1   47.7485970 +1     8     2     1
  H     1.08389420 +1  100.7020640 +1 -118.4946391 +1     8     2    22
  H     1.07981817 +1  109.8350061 +1 -121.8073175 +1     8     2    23
  H     1.10603548 +1  105.5240647 +1 -123.0072614 +1     9     3    10
  H     1.10585566 +1  105.6270518 +1 -113.9899095 +1     9     3    25
  H     1.09802516 +1  112.5012579 +1  -60.7980800 +1    10     9     3
  H     1.10255593 +1  110.5242076 +1 -119.4114542 +1    10     9    27
  H     1.09822538 +1  112.4718033 +1 -119.3569250 +1    10     9    28
  H     1.10605158 +1  105.4431590 +1  122.8671171 +1    11     4    12
  H     1.10582329 +1  105.5113773 +1  114.1253640 +1    11     4    30
  H     1.09834049 +1  112.4236910 +1   61.1164133 +1    12    11     4
  H     1.10264338 +1  110.4717730 +1  119.3311481 +1    12    11    32
  H     1.09791512 +1  112.5931871 +1  119.4175131 +1    12    11    33