GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413951
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: -10036.5664522 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3167 -0.8862 0.2574 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.0457 -492.3562 -463.4524 10.3844 9.6556 6.8970

JOB |

Energies

Energy Value Units
SCF Done: -10036.5664522 Eh
Zero-point correction 0.103104 Eh
Thermal correction to Energy 0.152590 Eh
Thermal correction to Enthalpy 0.153534 Eh
Thermal correction to Gibbs Free Energy 0.020983 Eh
Sum of electronic and zero-point Energies -10036.463349 Eh
Sum of electronic and thermal Energies -10036.413862 Eh
Sum of electronic and thermal Enthalpies -10036.412918 Eh
Sum of electronic and thermal Free Energies -10036.545469 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3167 -0.8863 0.2574 0.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.0457 -492.3562 -463.4524 10.3844 9.6556 6.8970

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