GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413997
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: -10034.8979177 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5465 -2.0911 0.3025 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-667.2470 -671.9140 -517.3981 9.5573 1.1639 2.9713

JOB |

Energies

Energy Value Units
SCF Done: -10034.8979177 Eh
Zero-point correction 0.075322 Eh
Thermal correction to Energy 0.124135 Eh
Thermal correction to Enthalpy 0.125080 Eh
Thermal correction to Gibbs Free Energy -0.006185 Eh
Sum of electronic and zero-point Energies -10034.822596 Eh
Sum of electronic and thermal Energies -10034.773782 Eh
Sum of electronic and thermal Enthalpies -10034.772838 Eh
Sum of electronic and thermal Free Energies -10034.904103 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5464 -2.0910 0.3025 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-667.2470 -671.9141 -517.3982 9.5574 1.1640 2.9713

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