GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414066
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: -10034.8750003 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5643 -1.4454 0.6451 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.9259 -674.0414 -528.4093 -2.4318 -1.4052 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -10034.8750003 Eh
Zero-point correction 0.069788 Eh
Thermal correction to Energy 0.122753 Eh
Thermal correction to Enthalpy 0.123698 Eh
Thermal correction to Gibbs Free Energy -0.021858 Eh
Sum of electronic and zero-point Energies -10034.805212 Eh
Sum of electronic and thermal Energies -10034.752247 Eh
Sum of electronic and thermal Enthalpies -10034.751303 Eh
Sum of electronic and thermal Free Energies -10034.896859 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5643 -1.4454 0.6451 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.9263 -674.0419 -528.4094 -2.4315 -1.4051 0.0153

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