GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414095
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: -10034.8639683 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 -0.2810 -0.1314 1.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.4281 -685.5233 -531.7678 -3.2922 1.1378 -0.5867

JOB |

Energies

Energy Value Units
SCF Done: -10034.8639683 Eh
Zero-point correction 0.068904 Eh
Thermal correction to Energy 0.122201 Eh
Thermal correction to Enthalpy 0.123145 Eh
Thermal correction to Gibbs Free Energy -0.024681 Eh
Sum of electronic and zero-point Energies -10034.795065 Eh
Sum of electronic and thermal Energies -10034.741768 Eh
Sum of electronic and thermal Enthalpies -10034.740823 Eh
Sum of electronic and thermal Free Energies -10034.888649 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 -0.2810 -0.1315 1.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.4281 -685.5235 -531.7678 -3.2921 1.1377 -0.5866

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