GENERAL INFO

Title: /vacuum/complexes tiofenoaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 Au 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2069.42319425 Eh
Zero-point correction 0.071604 Eh
Thermal correction to Energy 0.083218 Eh
Thermal correction to Enthalpy 0.084162 Eh
Thermal correction to Gibbs Free Energy 0.030039 Eh
Sum of electronic and zero-point Energies -2069.351590 Eh
Sum of electronic and thermal Energies -2069.339976 Eh
Sum of electronic and thermal Enthalpies -2069.339032 Eh
Sum of electronic and thermal Free Energies -2069.393155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2264 0.1264 0.0852 8.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9133 -103.7225 -98.1813 0.4452 -5.8260 1.6316

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