GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414072
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: -10034.8506113 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -0.7996 0.0534 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-681.3586 -667.6764 -531.5000 -9.3634 1.6377 -2.6719

JOB |

Energies

Energy Value Units
SCF Done: -10034.8506113 Eh
Zero-point correction 0.069235 Eh
Thermal correction to Energy 0.122442 Eh
Thermal correction to Enthalpy 0.123387 Eh
Thermal correction to Gibbs Free Energy -0.023256 Eh
Sum of electronic and zero-point Energies -10034.781376 Eh
Sum of electronic and thermal Energies -10034.728169 Eh
Sum of electronic and thermal Enthalpies -10034.727225 Eh
Sum of electronic and thermal Free Energies -10034.873867 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 -0.7996 0.0534 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-681.3584 -667.6766 -531.5000 -9.3635 1.6378 -2.6718

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