GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414111
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: -10034.8671994 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -1.7685 0.6275 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.5760 -679.4103 -528.7138 1.5918 0.5054 1.5518

JOB |

Energies

Energy Value Units
SCF Done: -10034.8671994 Eh
Zero-point correction 0.069597 Eh
Thermal correction to Energy 0.122712 Eh
Thermal correction to Enthalpy 0.123656 Eh
Thermal correction to Gibbs Free Energy -0.023298 Eh
Sum of electronic and zero-point Energies -10034.797602 Eh
Sum of electronic and thermal Energies -10034.744487 Eh
Sum of electronic and thermal Enthalpies -10034.743543 Eh
Sum of electronic and thermal Free Energies -10034.890497 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -1.7685 0.6276 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.5758 -679.4105 -528.7138 1.5919 0.5054 1.5519

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