GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414061
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: -10034.8736454 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 -1.7108 1.6732 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-693.6468 -676.6799 -528.1324 1.6073 -0.5142 0.9632

JOB |

Energies

Energy Value Units
SCF Done: -10034.8736454 Eh
Zero-point correction 0.069304 Eh
Thermal correction to Energy 0.122383 Eh
Thermal correction to Enthalpy 0.123327 Eh
Thermal correction to Gibbs Free Energy -0.023183 Eh
Sum of electronic and zero-point Energies -10034.804341 Eh
Sum of electronic and thermal Energies -10034.751262 Eh
Sum of electronic and thermal Enthalpies -10034.750318 Eh
Sum of electronic and thermal Free Energies -10034.896828 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 -1.7108 1.6732 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-693.6467 -676.6800 -528.1324 1.6074 -0.5142 0.9632

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