GENERAL INFO

Title: /vacuum/complexes shauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Au 1 P 1 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -877.777809857 Eh
Zero-point correction 0.036533 Eh
Thermal correction to Energy 0.043140 Eh
Thermal correction to Enthalpy 0.044084 Eh
Thermal correction to Gibbs Free Energy 0.004093 Eh
Sum of electronic and zero-point Energies -877.741277 Eh
Sum of electronic and thermal Energies -877.734670 Eh
Sum of electronic and thermal Enthalpies -877.733726 Eh
Sum of electronic and thermal Free Energies -877.773717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9920 0.8618 0.0001 7.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7567 -50.2282 -54.2392 -2.8246 0.0008 0.0001

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