GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414141
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1276442 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2560 0.0005 0.0842 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.1342 -729.8766 -553.8702 0.0538 -0.8668 0.0659

JOB |

Energies

Energy Value Units
SCF Done: -10034.1276442 Eh
Zero-point correction 0.060132 Eh
Thermal correction to Energy 0.113074 Eh
Thermal correction to Enthalpy 0.114018 Eh
Thermal correction to Gibbs Free Energy -0.032378 Eh
Sum of electronic and zero-point Energies -10034.067512 Eh
Sum of electronic and thermal Energies -10034.014570 Eh
Sum of electronic and thermal Enthalpies -10034.013626 Eh
Sum of electronic and thermal Free Energies -10034.160022 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2560 0.0005 0.0842 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.1343 -729.8765 -553.8702 0.0538 -0.8669 0.0660

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