GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414109
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: -10034.8666423 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1719 -1.6453 1.0885 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.2340 -665.0239 -530.1297 2.0085 3.4652 2.5971

JOB |

Energies

Energy Value Units
SCF Done: -10034.8666423 Eh
Zero-point correction 0.069343 Eh
Thermal correction to Energy 0.122472 Eh
Thermal correction to Enthalpy 0.123416 Eh
Thermal correction to Gibbs Free Energy -0.023057 Eh
Sum of electronic and zero-point Energies -10034.797300 Eh
Sum of electronic and thermal Energies -10034.744171 Eh
Sum of electronic and thermal Enthalpies -10034.743226 Eh
Sum of electronic and thermal Free Energies -10034.889700 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 -1.6452 1.0886 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.2341 -665.0239 -530.1297 2.0085 3.4650 2.5972

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