GENERAL INFO

Title: /vacuum/complexes nh3mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Mo 1 N 1 S 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.98774395 Eh
Zero-point correction 0.067965 Eh
Thermal correction to Energy 0.077790 Eh
Thermal correction to Enthalpy 0.078735 Eh
Thermal correction to Gibbs Free Energy 0.031697 Eh
Sum of electronic and zero-point Energies -1320.919779 Eh
Sum of electronic and thermal Energies -1320.909953 Eh
Sum of electronic and thermal Enthalpies -1320.909009 Eh
Sum of electronic and thermal Free Energies -1320.956047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9141 0.0065 4.8415 5.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3568 -66.8198 -40.0888 0.0073 2.2604 0.0166

Report data Creative Commons License
This HTML file Creative Commons License