GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414082
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: -10034.8763545 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9941 0.2388 -0.5638 1.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.9041 -662.1965 -532.0685 -1.5259 -0.7191 -1.2221

JOB |

Energies

Energy Value Units
SCF Done: -10034.8763545 Eh
Zero-point correction 0.070188 Eh
Thermal correction to Energy 0.122871 Eh
Thermal correction to Enthalpy 0.123815 Eh
Thermal correction to Gibbs Free Energy -0.020576 Eh
Sum of electronic and zero-point Energies -10034.806166 Eh
Sum of electronic and thermal Energies -10034.753484 Eh
Sum of electronic and thermal Enthalpies -10034.752540 Eh
Sum of electronic and thermal Free Energies -10034.896931 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9941 0.2388 -0.5638 1.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.9042 -662.1966 -532.0685 -1.5259 -0.7193 -1.2221

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