GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414102
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: -10034.8769767 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -1.5792 1.2134 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.1489 -672.7566 -530.2152 -4.0470 1.5003 0.5189

JOB |

Energies

Energy Value Units
SCF Done: -10034.8769767 Eh
Zero-point correction 0.069424 Eh
Thermal correction to Energy 0.122385 Eh
Thermal correction to Enthalpy 0.123329 Eh
Thermal correction to Gibbs Free Energy -0.022078 Eh
Sum of electronic and zero-point Energies -10034.807553 Eh
Sum of electronic and thermal Energies -10034.754592 Eh
Sum of electronic and thermal Enthalpies -10034.753647 Eh
Sum of electronic and thermal Free Energies -10034.899055 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 -1.5792 1.2135 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.1491 -672.7570 -530.2152 -4.0469 1.5005 0.5191

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