GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414178
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: -1 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0848052 Eh

Spin

S^2

S**2 before annihilation = 20.0395

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -0.3273 0.2359 0.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.6776 -527.5981 -492.1108 4.8100 -3.6120 0.9417

JOB |

Energies

Energy Value Units
SCF Done: -10036.0848052 Eh
Zero-point correction 0.091975 Eh
Thermal correction to Energy 0.142139 Eh
Thermal correction to Enthalpy 0.143084 Eh
Thermal correction to Gibbs Free Energy 0.006164 Eh
Sum of electronic and zero-point Energies -10035.992830 Eh
Sum of electronic and thermal Energies -10035.942666 Eh
Sum of electronic and thermal Enthalpies -10035.941722 Eh
Sum of electronic and thermal Free Energies -10036.078641 Eh

Spin

S^2

S**2 before annihilation = 20.0395

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -0.3273 0.2358 0.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.6775 -527.5983 -492.1108 4.8100 -3.6120 0.9417

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