GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414039
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: -10035.5055374 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 -1.8712 0.1782 1.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-620.5413 -601.5513 -511.8791 -1.4956 4.4680 -0.2935

JOB |

Energies

Energy Value Units
SCF Done: -10035.5055374 Eh
Zero-point correction 0.078524 Eh
Thermal correction to Energy 0.131843 Eh
Thermal correction to Enthalpy 0.132787 Eh
Thermal correction to Gibbs Free Energy -0.013009 Eh
Sum of electronic and zero-point Energies -10035.427013 Eh
Sum of electronic and thermal Energies -10035.373695 Eh
Sum of electronic and thermal Enthalpies -10035.372751 Eh
Sum of electronic and thermal Free Energies -10035.518547 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 -1.8712 0.1782 1.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-620.5407 -601.5509 -511.8790 -1.4955 4.4680 -0.2935

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