GENERAL INFO

Title: /vacuum/complexes sauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Au 1 P 1 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -877.209977230 Eh
Zero-point correction 0.027817 Eh
Thermal correction to Energy 0.033474 Eh
Thermal correction to Enthalpy 0.034418 Eh
Thermal correction to Gibbs Free Energy -0.003121 Eh
Sum of electronic and zero-point Energies -877.182161 Eh
Sum of electronic and thermal Energies -877.176503 Eh
Sum of electronic and thermal Enthalpies -877.175559 Eh
Sum of electronic and thermal Free Energies -877.213098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1747 -0.0004 0.0004 10.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2351 -60.7922 -60.7930 -0.0043 0.0040 0.0002

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