GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414094
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: -10034.8762863 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -2.3069 0.3138 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.6841 -680.9769 -527.7873 -1.1187 -2.6067 4.3462

JOB |

Energies

Energy Value Units
SCF Done: -10034.8762863 Eh
Zero-point correction 0.069699 Eh
Thermal correction to Energy 0.122520 Eh
Thermal correction to Enthalpy 0.123464 Eh
Thermal correction to Gibbs Free Energy -0.021082 Eh
Sum of electronic and zero-point Energies -10034.806587 Eh
Sum of electronic and thermal Energies -10034.753766 Eh
Sum of electronic and thermal Enthalpies -10034.752822 Eh
Sum of electronic and thermal Free Energies -10034.897368 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -2.3068 0.3138 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.6841 -680.9769 -527.7873 -1.1188 -2.6066 4.3461

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