GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414107
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: -10034.8654398 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5197 -1.4669 0.2845 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.9796 -680.9308 -530.6224 -2.9883 1.4330 -1.4597

JOB |

Energies

Energy Value Units
SCF Done: -10034.8654398 Eh
Zero-point correction 0.070012 Eh
Thermal correction to Energy 0.122822 Eh
Thermal correction to Enthalpy 0.123766 Eh
Thermal correction to Gibbs Free Energy -0.022385 Eh
Sum of electronic and zero-point Energies -10034.795428 Eh
Sum of electronic and thermal Energies -10034.742618 Eh
Sum of electronic and thermal Enthalpies -10034.741674 Eh
Sum of electronic and thermal Free Energies -10034.887825 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 -1.4669 0.2846 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.9794 -680.9308 -530.6223 -2.9885 1.4330 -1.4600

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