GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413965
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: -10036.5753574 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 0.4075 1.4977 2.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.5432 -469.7856 -479.6214 -4.2867 1.6595 3.8824

JOB |

Energies

Energy Value Units
SCF Done: -10036.5753574 Eh
Zero-point correction 0.104028 Eh
Thermal correction to Energy 0.152937 Eh
Thermal correction to Enthalpy 0.153881 Eh
Thermal correction to Gibbs Free Energy 0.023617 Eh
Sum of electronic and zero-point Energies -10036.471330 Eh
Sum of electronic and thermal Energies -10036.422420 Eh
Sum of electronic and thermal Enthalpies -10036.421476 Eh
Sum of electronic and thermal Free Energies -10036.551740 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 0.4075 1.4977 2.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.5431 -469.7855 -479.6214 -4.2868 1.6595 3.8823

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