GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414073
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: -10034.8700742 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -2.2406 0.8889 2.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.5713 -672.1375 -530.3331 0.5755 -3.1654 -3.4078

JOB |

Energies

Energy Value Units
SCF Done: -10034.8700742 Eh
Zero-point correction 0.069669 Eh
Thermal correction to Energy 0.122757 Eh
Thermal correction to Enthalpy 0.123702 Eh
Thermal correction to Gibbs Free Energy -0.022060 Eh
Sum of electronic and zero-point Energies -10034.800405 Eh
Sum of electronic and thermal Energies -10034.747317 Eh
Sum of electronic and thermal Enthalpies -10034.746373 Eh
Sum of electronic and thermal Free Energies -10034.892134 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -2.2407 0.8889 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.5712 -672.1375 -530.3331 0.5754 -3.1654 -3.4077

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