GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413994
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: -10034.8973920 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8620 -1.4929 -2.2663 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-661.7336 -677.2185 -516.8856 8.7729 3.4046 3.8262

JOB |

Energies

Energy Value Units
SCF Done: -10034.8973920 Eh
Zero-point correction 0.074467 Eh
Thermal correction to Energy 0.123838 Eh
Thermal correction to Enthalpy 0.124782 Eh
Thermal correction to Gibbs Free Energy -0.008998 Eh
Sum of electronic and zero-point Energies -10034.822925 Eh
Sum of electronic and thermal Energies -10034.773554 Eh
Sum of electronic and thermal Enthalpies -10034.772610 Eh
Sum of electronic and thermal Free Energies -10034.906390 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8620 -1.4929 -2.2663 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-661.7335 -677.2184 -516.8856 8.7729 3.4046 3.8261

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