GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414068
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: -10034.8707983 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4235 0.3332 0.4558 0.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.9358 -667.7830 -528.2893 3.4731 1.0265 -0.4655

JOB |

Energies

Energy Value Units
SCF Done: -10034.8707983 Eh
Zero-point correction 0.069455 Eh
Thermal correction to Energy 0.122506 Eh
Thermal correction to Enthalpy 0.123451 Eh
Thermal correction to Gibbs Free Energy -0.021767 Eh
Sum of electronic and zero-point Energies -10034.801344 Eh
Sum of electronic and thermal Energies -10034.748292 Eh
Sum of electronic and thermal Enthalpies -10034.747348 Eh
Sum of electronic and thermal Free Energies -10034.892565 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 0.3332 0.4558 0.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.9354 -667.7829 -528.2892 3.4732 1.0264 -0.4653

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