GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414124
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1460718 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 -0.2871 1.2000 1.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.2103 -746.7630 -550.7916 0.5313 1.4051 0.0800

JOB |

Energies

Energy Value Units
SCF Done: -10034.1460718 Eh
Zero-point correction 0.060297 Eh
Thermal correction to Energy 0.113147 Eh
Thermal correction to Enthalpy 0.114091 Eh
Thermal correction to Gibbs Free Energy -0.031655 Eh
Sum of electronic and zero-point Energies -10034.085774 Eh
Sum of electronic and thermal Energies -10034.032925 Eh
Sum of electronic and thermal Enthalpies -10034.031981 Eh
Sum of electronic and thermal Free Energies -10034.177727 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 -0.2871 1.1999 1.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.2104 -746.7626 -550.7916 0.5313 1.4052 0.0799

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