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

Au(IV)S4 (JEKGAH)   7841 Au(IV)S4 (JEKGAH)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7831 Gold(III) trifluorideF3Au
  7832 Gold(III) tetrafluoride, anion (Geo)F4Au
  7833 Gold(III) tetrafluoride, anionF4Au
  7834 Gold(III) difluoride thiol (Geo)HF2SAu
  7835 Gold(III) difluoride thiolHF2SAu
  7836 Au(Me2S)2C4H12S2Au
  7837 Au(Me2S)2 (Geo)C4H12S2Au
  7838 Au(I)S2(+) (AFAWUZ) (Geo)C2H8N4S2Au
  7839 Au(I)S2(+) (AFAWUZ)C2H8N4S2Au
  7840 Au(IV)S4 (JEKGAH) (Geo)C12H8S4Au
  7841 Au(IV)S4 (JEKGAH) C12H8S4Au
  7842 Gold(I) chloride (Geo)ClAu
  7843 Gold(I) chlorideClAu
  7844 Au(III)N3Cl(2+) (AEMAUP) (Geo)C4H13N3ClAu
  7845 Au(I)SCl (GOJLAS) (Geo)C2H6SClAu
  7846 Au(I)Cl2(-) (GANJOU) (Geo)Cl2Au
  7847 Gold(I) dichloride, anionCl2Au
  7848 Methyl gold(III) dichloride (Geo)CH3Cl2Au
  7849 Au(III)Cl2N2(+) (BATTOF) (Geo)C11H10N2O2Cl2Au
  7850 Au(III)Cl2ON (KUDNAY) (Geo)C6H3NO3Cl2Au
  7851 Au(III)NCl3 (PYAUCL10) (Geo)C5H5NCl3Au


ΔHf: 111.5 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 PULAY PM7
Au(IV)S4 (JEKGAH)
 H=111.5 HR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.34401314 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.37046396 +1   87.8643555 +1    0.0000000 +0     1     2     0
  C     1.73875231 +1  103.2643605 +1    1.2092433 +1     2     1     3
  C     1.41308461 +1  117.6817577 +1  178.9917076 +1     4     2     1
  C     1.37771603 +1  120.0961325 +1  179.7878225 +1     5     4     2
  C     1.41476322 +1  120.5416574 +1   -0.0125958 +1     6     5     4
  C     1.37391494 +1  120.2473158 +1    0.0333643 +1     7     6     5
  C     1.42155472 +1  120.1685750 +1    0.0321528 +1     8     7     6
  S     2.25990689 +1   91.0651319 +1  179.9432494 +1     1     3     2
  S     2.23537349 +1   90.9151479 +1 -178.7182233 +1     1     2     4
  C     1.78597984 +1  104.6749608 +1 -179.9443103 +1    10     1     3
  C     1.38931954 +1  119.8026052 +1    0.0703125 +1    12    10     1
  C     1.39361908 +1  119.5321667 +1  179.9857024 +1    12    10    13
  C     1.39382716 +1  120.5689640 +1  179.9870714 +1    13    12    10
  C     1.39364619 +1  118.9046584 +1 -179.9984255 +1    14    12    10
  C     1.39377113 +1  118.9423049 +1   -0.0072449 +1    15    13    12
  H     1.09417260 +1  119.6438324 +1 -179.9951316 +1     5     4     6
  H     1.09144945 +1  120.4203566 +1 -179.9993429 +1     6     5     7
  H     1.08986009 +1  119.0774525 +1  179.9997198 +1     7     6     8
  H     1.09410714 +1  120.2212377 +1  179.9649346 +1     8     7     9
  H     1.09084608 +1  120.8985552 +1 -179.9900453 +1    14    12    16
  H     1.09115850 +1  120.9543766 +1 -179.9989271 +1    15    13    17
  H     1.08903914 +1  119.6738392 +1 -179.9863612 +1    16    14    12
  H     1.08900931 +1  119.6754626 +1 -179.9995894 +1    17    15    13