GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414100
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: -10034.8810349 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 -1.9803 0.7313 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.0700 -675.8714 -529.4080 -1.2243 0.5384 1.1246

JOB |

Energies

Energy Value Units
SCF Done: -10034.8810349 Eh
Zero-point correction 0.070112 Eh
Thermal correction to Energy 0.122789 Eh
Thermal correction to Enthalpy 0.123733 Eh
Thermal correction to Gibbs Free Energy -0.020879 Eh
Sum of electronic and zero-point Energies -10034.810923 Eh
Sum of electronic and thermal Energies -10034.758246 Eh
Sum of electronic and thermal Enthalpies -10034.757302 Eh
Sum of electronic and thermal Free Energies -10034.901914 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4969 -1.9802 0.7313 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.0703 -675.8702 -529.4079 -1.2244 0.5388 1.1244

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