GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413943
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: Mo7S24
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: -6 1

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -10032.1160712 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.6846 -818.6204 -935.9746 131.0477 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -10032.1160712 Eh
Zero-point correction 0.043489 Eh
Thermal correction to Energy 0.091302 Eh
Thermal correction to Enthalpy 0.092246 Eh
Thermal correction to Gibbs Free Energy -0.039030 Eh
Sum of electronic and zero-point Energies -10032.072582 Eh
Sum of electronic and thermal Energies -10032.024769 Eh
Sum of electronic and thermal Enthalpies -10032.023825 Eh
Sum of electronic and thermal Free Energies -10032.155101 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.6842 -818.6202 -935.9742 131.0474 -0.0000 -0.0000

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