GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414101
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8739709 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 0.5350 1.1295 1.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-672.8201 -686.0157 -531.3851 -3.1989 -1.1212 -0.5022

JOB |

Energies

Energy Value Units
SCF Done: -10034.8739709 Eh
Zero-point correction 0.069412 Eh
Thermal correction to Energy 0.122342 Eh
Thermal correction to Enthalpy 0.123286 Eh
Thermal correction to Gibbs Free Energy -0.022678 Eh
Sum of electronic and zero-point Energies -10034.804559 Eh
Sum of electronic and thermal Energies -10034.751629 Eh
Sum of electronic and thermal Enthalpies -10034.750685 Eh
Sum of electronic and thermal Free Energies -10034.896649 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5559 0.5350 1.1295 1.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-672.8206 -686.0158 -531.3852 -3.1989 -1.1212 -0.5021

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