GENERAL INFO

Title: /vacuum/complexes tiofenoauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 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: -1031.75188995 Eh
Zero-point correction 0.096032 Eh
Thermal correction to Energy 0.105617 Eh
Thermal correction to Enthalpy 0.106561 Eh
Thermal correction to Gibbs Free Energy 0.054026 Eh
Sum of electronic and zero-point Energies -1031.655858 Eh
Sum of electronic and thermal Energies -1031.646273 Eh
Sum of electronic and thermal Enthalpies -1031.645329 Eh
Sum of electronic and thermal Free Energies -1031.697864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8498 -0.0025 1.9862 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4530 -62.2713 -67.4587 0.0001 -0.7177 0.0058

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