GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414195
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.9217073 Eh

Spin

S^2

S**2 before annihilation = 2.0129

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 -1.1929 1.3811 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-671.0284 -669.9235 -517.0106 1.5767 -0.0578 0.7488

JOB |

Energies

Energy Value Units
SCF Done: -10034.9217073 Eh
Zero-point correction 0.075073 Eh
Thermal correction to Energy 0.124120 Eh
Thermal correction to Enthalpy 0.125065 Eh
Thermal correction to Gibbs Free Energy -0.008364 Eh
Sum of electronic and zero-point Energies -10034.846635 Eh
Sum of electronic and thermal Energies -10034.797587 Eh
Sum of electronic and thermal Enthalpies -10034.796643 Eh
Sum of electronic and thermal Free Energies -10034.930071 Eh

Spin

S^2

S**2 before annihilation = 2.0129

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 -1.1930 1.3811 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-671.0286 -669.9234 -517.0106 1.5768 -0.0578 0.7489

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