GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413946
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: -10036.5509954 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3997 -3.1440 1.3778 7.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.8367 -503.5418 -466.6826 -10.4936 -1.7280 6.4161

JOB |

Energies

Energy Value Units
SCF Done: -10036.5509954 Eh
Zero-point correction 0.102836 Eh
Thermal correction to Energy 0.152269 Eh
Thermal correction to Enthalpy 0.153213 Eh
Thermal correction to Gibbs Free Energy 0.021642 Eh
Sum of electronic and zero-point Energies -10036.448160 Eh
Sum of electronic and thermal Energies -10036.398727 Eh
Sum of electronic and thermal Enthalpies -10036.397782 Eh
Sum of electronic and thermal Free Energies -10036.529353 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3998 -3.1441 1.3778 7.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.8368 -503.5416 -466.6826 -10.4936 -1.7281 6.4160

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