GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414074
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: -10034.8673440 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4443 -2.3278 0.8075 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.0569 -665.5032 -533.3174 3.6212 -0.0136 -2.0046

JOB |

Energies

Energy Value Units
SCF Done: -10034.8673440 Eh
Zero-point correction 0.069298 Eh
Thermal correction to Energy 0.122485 Eh
Thermal correction to Enthalpy 0.123429 Eh
Thermal correction to Gibbs Free Energy -0.022735 Eh
Sum of electronic and zero-point Energies -10034.798046 Eh
Sum of electronic and thermal Energies -10034.744859 Eh
Sum of electronic and thermal Enthalpies -10034.743915 Eh
Sum of electronic and thermal Free Energies -10034.890079 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4443 -2.3278 0.8075 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.0573 -665.5032 -533.3174 3.6215 -0.0136 -2.0046

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