GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414045
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: -10035.5025816 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -2.4237 -0.0653 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.9548 -603.6215 -512.1698 -8.1789 3.9200 1.5135

JOB |

Energies

Energy Value Units
SCF Done: -10035.5025816 Eh
Zero-point correction 0.077720 Eh
Thermal correction to Energy 0.131350 Eh
Thermal correction to Enthalpy 0.132294 Eh
Thermal correction to Gibbs Free Energy -0.014230 Eh
Sum of electronic and zero-point Energies -10035.424861 Eh
Sum of electronic and thermal Energies -10035.371232 Eh
Sum of electronic and thermal Enthalpies -10035.370288 Eh
Sum of electronic and thermal Free Energies -10035.516811 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -2.4236 -0.0653 2.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.9551 -603.6222 -512.1699 -8.1791 3.9201 1.5136

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