GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414081
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: -10034.8739192 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1060 1.5753 0.3298 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.8875 -675.0919 -531.3357 -0.6978 1.2996 0.9098

JOB |

Energies

Energy Value Units
SCF Done: -10034.8739192 Eh
Zero-point correction 0.069845 Eh
Thermal correction to Energy 0.122673 Eh
Thermal correction to Enthalpy 0.123617 Eh
Thermal correction to Gibbs Free Energy -0.021296 Eh
Sum of electronic and zero-point Energies -10034.804075 Eh
Sum of electronic and thermal Energies -10034.751246 Eh
Sum of electronic and thermal Enthalpies -10034.750302 Eh
Sum of electronic and thermal Free Energies -10034.895215 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1060 1.5753 0.3299 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.8875 -675.0916 -531.3356 -0.6980 1.2996 0.9100

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