GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414033
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5071426 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -0.7751 1.1362 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.9773 -608.3471 -510.2236 -1.6906 4.4016 -0.5354

JOB |

Energies

Energy Value Units
SCF Done: -10035.5071426 Eh
Zero-point correction 0.078346 Eh
Thermal correction to Energy 0.131781 Eh
Thermal correction to Enthalpy 0.132725 Eh
Thermal correction to Gibbs Free Energy -0.014172 Eh
Sum of electronic and zero-point Energies -10035.428797 Eh
Sum of electronic and thermal Energies -10035.375361 Eh
Sum of electronic and thermal Enthalpies -10035.374417 Eh
Sum of electronic and thermal Free Energies -10035.521315 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -0.7752 1.1363 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.9770 -608.3476 -510.2236 -1.6904 4.4018 -0.5355

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