GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414005
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: -10034.9170817 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2039 0.2010 -1.1064 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.1035 -672.0604 -517.8828 -4.0913 -2.9157 0.5671

JOB |

Energies

Energy Value Units
SCF Done: -10034.9170817 Eh
Zero-point correction 0.074815 Eh
Thermal correction to Energy 0.123632 Eh
Thermal correction to Enthalpy 0.124576 Eh
Thermal correction to Gibbs Free Energy -0.006718 Eh
Sum of electronic and zero-point Energies -10034.842267 Eh
Sum of electronic and thermal Energies -10034.793450 Eh
Sum of electronic and thermal Enthalpies -10034.792506 Eh
Sum of electronic and thermal Free Energies -10034.923800 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2038 0.2010 -1.1063 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.1036 -672.0602 -517.8828 -4.0915 -2.9157 0.5671

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