GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5_neg2 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414161
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1765852 Eh

Spin

S^2

S**2 before annihilation = 1.2160

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4859 -1.0424 0.5894 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.1531 -598.5159 -505.5580 4.7296 -2.5523 1.8985

JOB |

Energies

Energy Value Units
SCF Done: -10036.1765852 Eh
Zero-point correction 0.092736 Eh
Thermal correction to Energy 0.142126 Eh
Thermal correction to Enthalpy 0.143070 Eh
Thermal correction to Gibbs Free Energy 0.010400 Eh
Sum of electronic and zero-point Energies -10036.083849 Eh
Sum of electronic and thermal Energies -10036.034460 Eh
Sum of electronic and thermal Enthalpies -10036.033515 Eh
Sum of electronic and thermal Free Energies -10036.166185 Eh

Spin

S^2

S**2 before annihilation = 1.2160

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4859 -1.0424 0.5893 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.1533 -598.5157 -505.5580 4.7295 -2.5523 1.8985

Report data Creative Commons License
This HTML file Creative Commons License