GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414048
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: -10035.5068991 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 1.8671 -0.2752 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-619.3823 -600.1167 -512.0157 3.1110 3.4397 -1.0212

JOB |

Energies

Energy Value Units
SCF Done: -10035.5068991 Eh
Zero-point correction 0.078607 Eh
Thermal correction to Energy 0.131804 Eh
Thermal correction to Enthalpy 0.132749 Eh
Thermal correction to Gibbs Free Energy -0.012178 Eh
Sum of electronic and zero-point Energies -10035.428292 Eh
Sum of electronic and thermal Energies -10035.375095 Eh
Sum of electronic and thermal Enthalpies -10035.374151 Eh
Sum of electronic and thermal Free Energies -10035.519077 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 1.8671 -0.2752 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-619.3820 -600.1166 -512.0157 3.1110 3.4398 -1.0212

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