GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414194
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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.9134650 Eh

Spin

S^2

S**2 before annihilation = 6.0163

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -2.2787 1.3249 2.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-669.1704 -670.3955 -517.1932 -0.0110 0.0019 -0.0997

JOB |

Energies

Energy Value Units
SCF Done: -10034.9134650 Eh
Zero-point correction 0.075299 Eh
Thermal correction to Energy 0.124247 Eh
Thermal correction to Enthalpy 0.125191 Eh
Thermal correction to Gibbs Free Energy -0.008043 Eh
Sum of electronic and zero-point Energies -10034.838166 Eh
Sum of electronic and thermal Energies -10034.789218 Eh
Sum of electronic and thermal Enthalpies -10034.788274 Eh
Sum of electronic and thermal Free Energies -10034.921508 Eh

Spin

S^2

S**2 before annihilation = 6.0163

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -2.2788 1.3250 2.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-669.1706 -670.3953 -517.1932 -0.0111 0.0019 -0.0997

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