GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414106
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: -10034.8765673 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5598 0.4124 -0.2240 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.1470 -683.5651 -531.3850 -2.0352 0.1819 -0.2399

JOB |

Energies

Energy Value Units
SCF Done: -10034.8765673 Eh
Zero-point correction 0.070502 Eh
Thermal correction to Energy 0.123071 Eh
Thermal correction to Enthalpy 0.124016 Eh
Thermal correction to Gibbs Free Energy -0.020885 Eh
Sum of electronic and zero-point Energies -10034.806065 Eh
Sum of electronic and thermal Energies -10034.753496 Eh
Sum of electronic and thermal Enthalpies -10034.752552 Eh
Sum of electronic and thermal Free Energies -10034.897453 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 0.4123 -0.2240 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.1469 -683.5651 -531.3850 -2.0353 0.1820 -0.2397

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