GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures bH6_u3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413942
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 C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -10036.1756026 Eh
Zero-point correction 0.089865 Eh
Thermal correction to Energy 0.137740 Eh
Thermal correction to Enthalpy 0.138684 Eh
Thermal correction to Gibbs Free Energy 0.007008 Eh
Sum of electronic and zero-point Energies -10036.085737 Eh
Sum of electronic and thermal Energies -10036.037863 Eh
Sum of electronic and thermal Enthalpies -10036.036919 Eh
Sum of electronic and thermal Free Energies -10036.168594 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-448.7287 -494.4934 -519.5379 42.0484 -0.0000 0.0000

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