GENERAL INFO

Title: /vacuum/complexes tiofenoaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 4 Au 1 N 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: -781.663329694 Eh
Zero-point correction 0.075700 Eh
Thermal correction to Energy 0.084502 Eh
Thermal correction to Enthalpy 0.085446 Eh
Thermal correction to Gibbs Free Energy 0.038694 Eh
Sum of electronic and zero-point Energies -781.587630 Eh
Sum of electronic and thermal Energies -781.578828 Eh
Sum of electronic and thermal Enthalpies -781.577883 Eh
Sum of electronic and thermal Free Energies -781.624636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5348 -0.0006 -1.2327 10.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0246 -63.9780 -71.9180 -0.0049 -11.0197 -0.0029

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