GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413966
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: -10036.5794255 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 0.8343 -0.3241 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.9584 -475.0144 -477.5528 19.2458 -5.5424 -5.7911

JOB |

Energies

Energy Value Units
SCF Done: -10036.5794255 Eh
Zero-point correction 0.103932 Eh
Thermal correction to Energy 0.152836 Eh
Thermal correction to Enthalpy 0.153781 Eh
Thermal correction to Gibbs Free Energy 0.023750 Eh
Sum of electronic and zero-point Energies -10036.475494 Eh
Sum of electronic and thermal Energies -10036.426589 Eh
Sum of electronic and thermal Enthalpies -10036.425645 Eh
Sum of electronic and thermal Free Energies -10036.555676 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 0.8344 -0.3241 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.9582 -475.0148 -477.5528 19.2459 -5.5424 -5.7910

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