GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414008
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.9110471 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8599 0.4216 1.3237 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-673.9044 -679.9861 -510.0124 4.9666 -3.3052 -1.1552

JOB |

Energies

Energy Value Units
SCF Done: -10034.9110471 Eh
Zero-point correction 0.075755 Eh
Thermal correction to Energy 0.124368 Eh
Thermal correction to Enthalpy 0.125313 Eh
Thermal correction to Gibbs Free Energy -0.005323 Eh
Sum of electronic and zero-point Energies -10034.835292 Eh
Sum of electronic and thermal Energies -10034.786679 Eh
Sum of electronic and thermal Enthalpies -10034.785734 Eh
Sum of electronic and thermal Free Energies -10034.916370 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8600 0.4217 1.3237 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-673.9042 -679.9861 -510.0124 4.9663 -3.3051 -1.1552

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