GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414113
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8760247 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0190 2.8998 0.8598 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.2897 -664.8269 -531.9200 -4.5845 0.3444 -0.3344

JOB |

Energies

Energy Value Units
SCF Done: -10034.8760247 Eh
Zero-point correction 0.069905 Eh
Thermal correction to Energy 0.122720 Eh
Thermal correction to Enthalpy 0.123665 Eh
Thermal correction to Gibbs Free Energy -0.021382 Eh
Sum of electronic and zero-point Energies -10034.806119 Eh
Sum of electronic and thermal Energies -10034.753304 Eh
Sum of electronic and thermal Enthalpies -10034.752360 Eh
Sum of electronic and thermal Free Energies -10034.897406 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0190 2.8998 0.8599 3.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.2898 -664.8271 -531.9200 -4.5845 0.3444 -0.3345

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