GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.4841803 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -2.4834 1.1854 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.7359 -476.9709 -473.2721 19.6407 -0.9725 0.1024

JOB |

Energies

Energy Value Units
SCF Done: -10036.4841803 Eh
Zero-point correction 0.095170 Eh
Thermal correction to Energy 0.149342 Eh
Thermal correction to Enthalpy 0.150286 Eh
Thermal correction to Gibbs Free Energy 0.004060 Eh
Sum of electronic and zero-point Energies -10036.389010 Eh
Sum of electronic and thermal Energies -10036.334839 Eh
Sum of electronic and thermal Enthalpies -10036.333895 Eh
Sum of electronic and thermal Free Energies -10036.480121 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -2.4833 1.1854 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.7358 -476.9710 -473.2721 19.6407 -0.9724 0.1024

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