GENERAL INFO

Title: /vacuum/complexes clmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 1 Mo 1 S 3
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: -1724.90771495 Eh
Zero-point correction 0.029848 Eh
Thermal correction to Energy 0.038614 Eh
Thermal correction to Enthalpy 0.039558 Eh
Thermal correction to Gibbs Free Energy -0.005615 Eh
Sum of electronic and zero-point Energies -1724.877867 Eh
Sum of electronic and thermal Energies -1724.869101 Eh
Sum of electronic and thermal Enthalpies -1724.868157 Eh
Sum of electronic and thermal Free Energies -1724.913330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6265 1.2371 0.0000 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9221 -73.6770 -81.4430 -0.2871 -0.0002 0.0000

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