GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures aH6_u3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413937
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.3696981 Eh
Zero-point correction 0.093036 Eh
Thermal correction to Energy 0.147462 Eh
Thermal correction to Enthalpy 0.148406 Eh
Thermal correction to Gibbs Free Energy -0.000803 Eh
Sum of electronic and zero-point Energies -10036.276663 Eh
Sum of electronic and thermal Energies -10036.222236 Eh
Sum of electronic and thermal Enthalpies -10036.221292 Eh
Sum of electronic and thermal Free Energies -10036.370501 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 0.2115 -0.3574 0.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-507.8296 -502.9347 -460.8513 0.6020 -1.9851 3.2192

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