GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473968
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: -10036.0574518 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0991 -0.8992 0.7727 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.6446 -545.9862 -492.6188 9.3661 -3.4341 2.2190

JOB |

Energies

Energy Value Units
SCF Done: -10036.0574518 Eh
Zero-point correction 0.087475 Eh
Thermal correction to Energy 0.140901 Eh
Thermal correction to Enthalpy 0.141846 Eh
Thermal correction to Gibbs Free Energy -0.002578 Eh
Sum of electronic and zero-point Energies -10035.969977 Eh
Sum of electronic and thermal Energies -10035.916550 Eh
Sum of electronic and thermal Enthalpies -10035.915606 Eh
Sum of electronic and thermal Free Energies -10036.060030 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0991 -0.8992 0.7728 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.6442 -545.9861 -492.6187 9.3661 -3.4341 2.2191

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