GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures bH6_u1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413941
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
Calculation type: Single point Structure
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -10036.5206762 Eh
Zero-point correction 0.102199 Eh
Thermal correction to Energy 0.151356 Eh
Thermal correction to Enthalpy 0.152301 Eh
Thermal correction to Gibbs Free Energy 0.018721 Eh
Sum of electronic and zero-point Energies -10036.418477 Eh
Sum of electronic and thermal Energies -10036.369320 Eh
Sum of electronic and thermal Enthalpies -10036.368376 Eh
Sum of electronic and thermal Free Energies -10036.501955 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 5.0466 0.0000 5.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.9604 -476.8756 -450.6093 -1.1236 -0.0000 0.0000

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