GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414108
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: -10034.8680943 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0567 0.4970 0.6572 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.5796 -671.4208 -528.5292 2.8854 -2.2753 0.6717

JOB |

Energies

Energy Value Units
SCF Done: -10034.8680943 Eh
Zero-point correction 0.069435 Eh
Thermal correction to Energy 0.122491 Eh
Thermal correction to Enthalpy 0.123435 Eh
Thermal correction to Gibbs Free Energy -0.022548 Eh
Sum of electronic and zero-point Energies -10034.798660 Eh
Sum of electronic and thermal Energies -10034.745604 Eh
Sum of electronic and thermal Enthalpies -10034.744660 Eh
Sum of electronic and thermal Free Energies -10034.890642 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0567 0.4971 0.6572 2.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.5795 -671.4207 -528.5292 2.8855 -2.2753 0.6716

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