GENERAL INFO

Title: /vacuum/complexes ncsauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Au 1 N 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -970.023296635 Eh
Zero-point correction 0.038480 Eh
Thermal correction to Energy 0.046285 Eh
Thermal correction to Enthalpy 0.047230 Eh
Thermal correction to Gibbs Free Energy 0.002785 Eh
Sum of electronic and zero-point Energies -969.984817 Eh
Sum of electronic and thermal Energies -969.977011 Eh
Sum of electronic and thermal Enthalpies -969.976067 Eh
Sum of electronic and thermal Free Energies -970.020512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 11.4324 0.0000 11.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0834 -65.8078 -62.0838 0.0440 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License