GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414067
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: -10034.8762617 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7820 -0.9748 0.4926 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.4503 -673.5187 -529.5054 2.1214 1.2106 1.4032

JOB |

Energies

Energy Value Units
SCF Done: -10034.8762617 Eh
Zero-point correction 0.069166 Eh
Thermal correction to Energy 0.122301 Eh
Thermal correction to Enthalpy 0.123246 Eh
Thermal correction to Gibbs Free Energy -0.022188 Eh
Sum of electronic and zero-point Energies -10034.807095 Eh
Sum of electronic and thermal Energies -10034.753960 Eh
Sum of electronic and thermal Enthalpies -10034.753016 Eh
Sum of electronic and thermal Free Energies -10034.898449 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7820 -0.9748 0.4926 2.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.4505 -673.5192 -529.5055 2.1215 1.2108 1.4031

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