GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414110
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: -10034.8722667 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 -1.9859 1.4466 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.9728 -668.2717 -531.5136 -1.1659 0.5558 -1.4826

JOB |

Energies

Energy Value Units
SCF Done: -10034.8722667 Eh
Zero-point correction 0.069027 Eh
Thermal correction to Energy 0.122443 Eh
Thermal correction to Enthalpy 0.123387 Eh
Thermal correction to Gibbs Free Energy -0.023968 Eh
Sum of electronic and zero-point Energies -10034.803239 Eh
Sum of electronic and thermal Energies -10034.749823 Eh
Sum of electronic and thermal Enthalpies -10034.748879 Eh
Sum of electronic and thermal Free Energies -10034.896235 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 -1.9859 1.4466 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.9728 -668.2713 -531.5136 -1.1660 0.5558 -1.4825

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