GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414093
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: -10034.8675877 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0626 -2.5675 0.4532 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.7111 -674.7201 -528.8424 0.5127 -1.0494 4.5510

JOB |

Energies

Energy Value Units
SCF Done: -10034.8675877 Eh
Zero-point correction 0.069415 Eh
Thermal correction to Energy 0.122544 Eh
Thermal correction to Enthalpy 0.123488 Eh
Thermal correction to Gibbs Free Energy -0.022752 Eh
Sum of electronic and zero-point Energies -10034.798173 Eh
Sum of electronic and thermal Energies -10034.745044 Eh
Sum of electronic and thermal Enthalpies -10034.744100 Eh
Sum of electronic and thermal Free Energies -10034.890340 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0627 -2.5675 0.4533 3.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.7113 -674.7201 -528.8424 0.5127 -1.0494 4.5510

Report data Creative Commons License
This HTML file Creative Commons License