GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414188
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5797569 Eh

Spin

S^2

S**2 before annihilation = 2.0290

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.1221 0.9176 2.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.2065 -601.6884 -503.8664 0.0002 0.0000 2.6920

JOB |

Energies

Energy Value Units
SCF Done: -10035.5797569 Eh
Zero-point correction 0.084885 Eh
Thermal correction to Energy 0.133644 Eh
Thermal correction to Enthalpy 0.134588 Eh
Thermal correction to Gibbs Free Energy 0.002928 Eh
Sum of electronic and zero-point Energies -10035.494872 Eh
Sum of electronic and thermal Energies -10035.446113 Eh
Sum of electronic and thermal Enthalpies -10035.445169 Eh
Sum of electronic and thermal Free Energies -10035.576829 Eh

Spin

S^2

S**2 before annihilation = 2.0290

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.1221 0.9176 2.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-601.2064 -601.6884 -503.8664 -0.0001 0.0000 2.6921

Report data Creative Commons License
This HTML file Creative Commons License