GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5_neg2 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414160
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1761746 Eh

Spin

S^2

S**2 before annihilation = 3.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2150 -1.5541 0.6117 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.9586 -600.5226 -505.8361 3.3932 -2.5387 2.2417

JOB |

Energies

Energy Value Units
SCF Done: -10036.1761746 Eh
Zero-point correction 0.093099 Eh
Thermal correction to Energy 0.142368 Eh
Thermal correction to Enthalpy 0.143312 Eh
Thermal correction to Gibbs Free Energy 0.010598 Eh
Sum of electronic and zero-point Energies -10036.083076 Eh
Sum of electronic and thermal Energies -10036.033807 Eh
Sum of electronic and thermal Enthalpies -10036.032862 Eh
Sum of electronic and thermal Free Energies -10036.165577 Eh

Spin

S^2

S**2 before annihilation = 3.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2150 -1.5541 0.6117 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.9585 -600.5225 -505.8360 3.3934 -2.5387 2.2417

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