GENERAL INFO

Title: /vacuum/complexes piridinamosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 Mo 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1512.74889739 Eh
Zero-point correction 0.119985 Eh
Thermal correction to Energy 0.132883 Eh
Thermal correction to Enthalpy 0.133828 Eh
Thermal correction to Gibbs Free Energy 0.077995 Eh
Sum of electronic and zero-point Energies -1512.628913 Eh
Sum of electronic and thermal Energies -1512.616014 Eh
Sum of electronic and thermal Enthalpies -1512.615070 Eh
Sum of electronic and thermal Free Energies -1512.670903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5427 -0.8039 -0.6981 5.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8951 -81.4450 -91.6182 -0.8039 0.1733 -0.8031

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