GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414086
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: -10034.8719171 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 -1.2966 0.3983 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.5086 -673.2887 -532.9982 -1.4215 -2.2972 1.4727

JOB |

Energies

Energy Value Units
SCF Done: -10034.8719171 Eh
Zero-point correction 0.068784 Eh
Thermal correction to Energy 0.122073 Eh
Thermal correction to Enthalpy 0.123018 Eh
Thermal correction to Gibbs Free Energy -0.022914 Eh
Sum of electronic and zero-point Energies -10034.803133 Eh
Sum of electronic and thermal Energies -10034.749844 Eh
Sum of electronic and thermal Enthalpies -10034.748899 Eh
Sum of electronic and thermal Free Energies -10034.894831 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 -1.2966 0.3983 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.5084 -673.2884 -532.9982 -1.4214 -2.2973 1.4728

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