GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414071
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: -10034.8820651 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.5156 -0.0840 0.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.9673 -667.3621 -532.4522 1.3134 0.7601 0.8115

JOB |

Energies

Energy Value Units
SCF Done: -10034.8820651 Eh
Zero-point correction 0.069687 Eh
Thermal correction to Energy 0.122665 Eh
Thermal correction to Enthalpy 0.123609 Eh
Thermal correction to Gibbs Free Energy -0.021544 Eh
Sum of electronic and zero-point Energies -10034.812378 Eh
Sum of electronic and thermal Energies -10034.759400 Eh
Sum of electronic and thermal Enthalpies -10034.758456 Eh
Sum of electronic and thermal Free Energies -10034.903609 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.5156 -0.0840 0.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.9674 -667.3623 -532.4523 1.3134 0.7602 0.8114

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