GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413949
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: -10036.5738372 Eh

Spin

S^2

S**2 before annihilation = 1.3668

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 -2.7953 0.4326 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7471 -477.0972 -464.2037 12.0726 3.8133 12.7134

JOB |

Energies

Energy Value Units
SCF Done: -10036.5738372 Eh
Zero-point correction 0.103260 Eh
Thermal correction to Energy 0.152728 Eh
Thermal correction to Enthalpy 0.153672 Eh
Thermal correction to Gibbs Free Energy 0.021293 Eh
Sum of electronic and zero-point Energies -10036.470578 Eh
Sum of electronic and thermal Energies -10036.421110 Eh
Sum of electronic and thermal Enthalpies -10036.420165 Eh
Sum of electronic and thermal Free Energies -10036.552544 Eh

Spin

S^2

S**2 before annihilation = 1.3668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0834 -2.7953 0.4326 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7471 -477.0970 -464.2037 12.0729 3.8133 12.7134

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