GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473966
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0392798 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 -1.7698 0.5918 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.2922 -516.1332 -495.9862 11.7667 -0.6459 1.9363

JOB |

Energies

Energy Value Units
SCF Done: -10036.0392798 Eh
Zero-point correction 0.086904 Eh
Thermal correction to Energy 0.140584 Eh
Thermal correction to Enthalpy 0.141528 Eh
Thermal correction to Gibbs Free Energy -0.003855 Eh
Sum of electronic and zero-point Energies -10035.952375 Eh
Sum of electronic and thermal Energies -10035.898696 Eh
Sum of electronic and thermal Enthalpies -10035.897752 Eh
Sum of electronic and thermal Free Energies -10036.043135 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 -1.7697 0.5918 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.2924 -516.1333 -495.9863 11.7667 -0.6459 1.9363

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