GENERAL INFO

Title: /vacuum/complexes fenilclmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 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: -1955.91122104 Eh
Zero-point correction 0.108676 Eh
Thermal correction to Energy 0.122668 Eh
Thermal correction to Enthalpy 0.123612 Eh
Thermal correction to Gibbs Free Energy 0.064336 Eh
Sum of electronic and zero-point Energies -1955.802545 Eh
Sum of electronic and thermal Energies -1955.788553 Eh
Sum of electronic and thermal Enthalpies -1955.787609 Eh
Sum of electronic and thermal Free Energies -1955.846885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 -0.3851 0.1576 0.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8417 -106.6508 -119.3944 0.7004 -0.8228 0.6749

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