GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473993
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: -10036.4837799 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3465 -0.6914 0.4315 3.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.8941 -481.3191 -472.5920 11.3339 6.1717 -1.7654

JOB |

Energies

Energy Value Units
SCF Done: -10036.4837799 Eh
Zero-point correction 0.095200 Eh
Thermal correction to Energy 0.149472 Eh
Thermal correction to Enthalpy 0.150416 Eh
Thermal correction to Gibbs Free Energy 0.003479 Eh
Sum of electronic and zero-point Energies -10036.388580 Eh
Sum of electronic and thermal Energies -10036.334308 Eh
Sum of electronic and thermal Enthalpies -10036.333364 Eh
Sum of electronic and thermal Free Energies -10036.480301 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3465 -0.6914 0.4315 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.8946 -481.3196 -472.5921 11.3336 6.1718 -1.7655

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