GENERAL INFO

Title: /vacuum/complexes imosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 I 1 Mo 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: -1276.12608820 Eh
Zero-point correction 0.029224 Eh
Thermal correction to Energy 0.038350 Eh
Thermal correction to Enthalpy 0.039294 Eh
Thermal correction to Gibbs Free Energy -0.008165 Eh
Sum of electronic and zero-point Energies -1276.096864 Eh
Sum of electronic and thermal Energies -1276.087738 Eh
Sum of electronic and thermal Enthalpies -1276.086794 Eh
Sum of electronic and thermal Free Energies -1276.134253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6925 -0.5694 -0.0011 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0432 -82.5009 -89.5666 -1.3258 -0.0050 -0.0005

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