GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473995
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: -10036.4806017 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9348 -0.4354 1.5443 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.3461 -490.0106 -470.6792 11.3349 -1.5427 3.3467

JOB |

Energies

Energy Value Units
SCF Done: -10036.4806017 Eh
Zero-point correction 0.095535 Eh
Thermal correction to Energy 0.149631 Eh
Thermal correction to Enthalpy 0.150575 Eh
Thermal correction to Gibbs Free Energy 0.004099 Eh
Sum of electronic and zero-point Energies -10036.385067 Eh
Sum of electronic and thermal Energies -10036.330971 Eh
Sum of electronic and thermal Enthalpies -10036.330027 Eh
Sum of electronic and thermal Free Energies -10036.476503 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9348 -0.4354 1.5443 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.3461 -490.0105 -470.6792 11.3348 -1.5426 3.3466

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