GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413957
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5720366 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1046 -0.4129 1.6964 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.8384 -489.1356 -465.4595 -5.4446 5.4633 2.9101

JOB |

Energies

Energy Value Units
SCF Done: -10036.5720366 Eh
Zero-point correction 0.104199 Eh
Thermal correction to Energy 0.153125 Eh
Thermal correction to Enthalpy 0.154069 Eh
Thermal correction to Gibbs Free Energy 0.023692 Eh
Sum of electronic and zero-point Energies -10036.467837 Eh
Sum of electronic and thermal Energies -10036.418911 Eh
Sum of electronic and thermal Enthalpies -10036.417967 Eh
Sum of electronic and thermal Free Energies -10036.548345 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 -0.4128 1.6964 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.8384 -489.1357 -465.4595 -5.4448 5.4632 2.9101

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