GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414115
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8683765 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6980 2.7681 0.9293 3.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-678.6483 -672.6758 -531.0804 -7.6674 2.4855 -1.3920

JOB |

Energies

Energy Value Units
SCF Done: -10034.8683765 Eh
Zero-point correction 0.069558 Eh
Thermal correction to Energy 0.122569 Eh
Thermal correction to Enthalpy 0.123514 Eh
Thermal correction to Gibbs Free Energy -0.022642 Eh
Sum of electronic and zero-point Energies -10034.798819 Eh
Sum of electronic and thermal Energies -10034.745807 Eh
Sum of electronic and thermal Enthalpies -10034.744863 Eh
Sum of electronic and thermal Free Energies -10034.891019 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6980 2.7682 0.9294 3.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-678.6483 -672.6759 -531.0804 -7.6674 2.4856 -1.3921

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