GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414057
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: -10034.8676795 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 -0.8398 0.8374 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.3665 -680.6160 -529.3083 -0.0329 2.0518 3.0031

JOB |

Energies

Energy Value Units
SCF Done: -10034.8676795 Eh
Zero-point correction 0.069576 Eh
Thermal correction to Energy 0.122557 Eh
Thermal correction to Enthalpy 0.123501 Eh
Thermal correction to Gibbs Free Energy -0.022378 Eh
Sum of electronic and zero-point Energies -10034.798104 Eh
Sum of electronic and thermal Energies -10034.745123 Eh
Sum of electronic and thermal Enthalpies -10034.744179 Eh
Sum of electronic and thermal Free Energies -10034.890058 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 -0.8398 0.8374 1.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.3665 -680.6155 -529.3082 -0.0330 2.0517 3.0030

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