GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414004
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.8924827 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2894 -1.1893 2.5340 4.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.3684 -678.3562 -511.7256 2.6405 -11.7787 -0.9773

JOB |

Energies

Energy Value Units
SCF Done: -10034.8924827 Eh
Zero-point correction 0.075230 Eh
Thermal correction to Energy 0.124308 Eh
Thermal correction to Enthalpy 0.125252 Eh
Thermal correction to Gibbs Free Energy -0.007411 Eh
Sum of electronic and zero-point Energies -10034.817253 Eh
Sum of electronic and thermal Energies -10034.768175 Eh
Sum of electronic and thermal Enthalpies -10034.767230 Eh
Sum of electronic and thermal Free Energies -10034.899894 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2893 -1.1893 2.5339 4.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.3682 -678.3563 -511.7256 2.6405 -11.7787 -0.9774

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