GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413977
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: -10036.1153738 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 -5.0799 2.0429 5.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-545.0692 -523.8757 -488.4517 -7.3869 3.6815 -5.3983

JOB |

Energies

Energy Value Units
SCF Done: -10036.1153738 Eh
Zero-point correction 0.093332 Eh
Thermal correction to Energy 0.142680 Eh
Thermal correction to Enthalpy 0.143624 Eh
Thermal correction to Gibbs Free Energy 0.010897 Eh
Sum of electronic and zero-point Energies -10036.022041 Eh
Sum of electronic and thermal Energies -10035.972694 Eh
Sum of electronic and thermal Enthalpies -10035.971750 Eh
Sum of electronic and thermal Free Energies -10036.104477 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 -5.0799 2.0429 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-545.0692 -523.8754 -488.4517 -7.3867 3.6815 -5.3983

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