GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473989
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: -10036.4741554 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4933 -0.9413 0.4647 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.0437 -476.6219 -473.4595 7.3012 -2.0326 -0.7187

JOB |

Energies

Energy Value Units
SCF Done: -10036.4741554 Eh
Zero-point correction 0.095454 Eh
Thermal correction to Energy 0.149533 Eh
Thermal correction to Enthalpy 0.150478 Eh
Thermal correction to Gibbs Free Energy 0.004521 Eh
Sum of electronic and zero-point Energies -10036.378701 Eh
Sum of electronic and thermal Energies -10036.324622 Eh
Sum of electronic and thermal Enthalpies -10036.323678 Eh
Sum of electronic and thermal Free Energies -10036.469635 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4934 -0.9414 0.4647 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.0440 -476.6221 -473.4596 7.3014 -2.0326 -0.7187

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