GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414063
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: -10034.8718664 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1226 -0.4966 0.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.0406 -692.0857 -523.3801 0.0041 0.0032 1.8801

JOB |

Energies

Energy Value Units
SCF Done: -10034.8718664 Eh
Zero-point correction 0.069786 Eh
Thermal correction to Energy 0.122607 Eh
Thermal correction to Enthalpy 0.123552 Eh
Thermal correction to Gibbs Free Energy -0.022349 Eh
Sum of electronic and zero-point Energies -10034.802080 Eh
Sum of electronic and thermal Energies -10034.749259 Eh
Sum of electronic and thermal Enthalpies -10034.748315 Eh
Sum of electronic and thermal Free Energies -10034.894215 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1226 -0.4965 0.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.0406 -692.0858 -523.3801 0.0041 0.0033 1.8803

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