GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413979
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: -10036.1151809 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 0.3400 3.0874 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.1182 -550.1067 -477.2041 5.4025 9.6864 4.7193

JOB |

Energies

Energy Value Units
SCF Done: -10036.1151809 Eh
Zero-point correction 0.094372 Eh
Thermal correction to Energy 0.143417 Eh
Thermal correction to Enthalpy 0.144361 Eh
Thermal correction to Gibbs Free Energy 0.012962 Eh
Sum of electronic and zero-point Energies -10036.020809 Eh
Sum of electronic and thermal Energies -10035.971764 Eh
Sum of electronic and thermal Enthalpies -10035.970820 Eh
Sum of electronic and thermal Free Energies -10036.102219 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 0.3400 3.0874 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.1180 -550.1070 -477.2041 5.4022 9.6864 4.7193

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