GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413995
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: -10034.8968507 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5925 -3.2024 0.5775 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.7599 -663.6227 -517.3377 8.9652 -1.7533 4.4996

JOB |

Energies

Energy Value Units
SCF Done: -10034.8968507 Eh
Zero-point correction 0.075058 Eh
Thermal correction to Energy 0.123903 Eh
Thermal correction to Enthalpy 0.124847 Eh
Thermal correction to Gibbs Free Energy -0.006466 Eh
Sum of electronic and zero-point Energies -10034.821792 Eh
Sum of electronic and thermal Energies -10034.772948 Eh
Sum of electronic and thermal Enthalpies -10034.772004 Eh
Sum of electronic and thermal Free Energies -10034.903316 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 -3.2024 0.5775 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.7600 -663.6227 -517.3378 8.9654 -1.7533 4.4997

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