GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures aH6_u1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413935
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: -10036.4718086 Eh
Zero-point correction 0.094151 Eh
Thermal correction to Energy 0.149131 Eh
Thermal correction to Enthalpy 0.150075 Eh
Thermal correction to Gibbs Free Energy 0.001190 Eh
Sum of electronic and zero-point Energies -10036.377657 Eh
Sum of electronic and thermal Energies -10036.322678 Eh
Sum of electronic and thermal Enthalpies -10036.321734 Eh
Sum of electronic and thermal Free Energies -10036.470619 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1056 -0.8928 0.2995 1.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.9412 -461.7475 -475.7533 2.6602 -1.2791 -6.7596

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