GENERAL INFO

Title: /vacuum/complexes cnmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1357.50079923 Eh
Zero-point correction 0.035828 Eh
Thermal correction to Energy 0.045773 Eh
Thermal correction to Enthalpy 0.046717 Eh
Thermal correction to Gibbs Free Energy -0.000996 Eh
Sum of electronic and zero-point Energies -1357.464971 Eh
Sum of electronic and thermal Energies -1357.455026 Eh
Sum of electronic and thermal Enthalpies -1357.454082 Eh
Sum of electronic and thermal Free Energies -1357.501795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8723 -1.7192 0.0006 5.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8459 -70.9801 -78.1198 -1.7951 -0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License