GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414186
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 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5542749 Eh

Spin

S^2

S**2 before annihilation = 12.0229

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1692 -0.0000 0.8654 1.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.2173 -601.3695 -503.9457 0.0001 3.2426 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -10035.5542749 Eh
Zero-point correction 0.084221 Eh
Thermal correction to Energy 0.133353 Eh
Thermal correction to Enthalpy 0.134297 Eh
Thermal correction to Gibbs Free Energy 0.001073 Eh
Sum of electronic and zero-point Energies -10035.470054 Eh
Sum of electronic and thermal Energies -10035.420922 Eh
Sum of electronic and thermal Enthalpies -10035.419978 Eh
Sum of electronic and thermal Free Energies -10035.553202 Eh

Spin

S^2

S**2 before annihilation = 12.0229

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1692 -0.0000 0.8653 1.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.2173 -601.3697 -503.9457 0.0001 3.2426 0.0000

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