GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413998
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: -10034.8954251 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 -1.5940 1.9660 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-663.2662 -674.4691 -515.8479 5.4875 -10.7559 -0.6652

JOB |

Energies

Energy Value Units
SCF Done: -10034.8954251 Eh
Zero-point correction 0.074599 Eh
Thermal correction to Energy 0.123811 Eh
Thermal correction to Enthalpy 0.124755 Eh
Thermal correction to Gibbs Free Energy -0.008100 Eh
Sum of electronic and zero-point Energies -10034.820826 Eh
Sum of electronic and thermal Energies -10034.771614 Eh
Sum of electronic and thermal Enthalpies -10034.770670 Eh
Sum of electronic and thermal Free Energies -10034.903525 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 -1.5939 1.9660 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-663.2659 -674.4692 -515.8479 5.4877 -10.7559 -0.6652

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