GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414059
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: -10034.8736177 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 1.5582 -2.0016 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.6825 -673.8981 -528.8317 0.0126 0.0066 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -10034.8736177 Eh
Zero-point correction 0.069479 Eh
Thermal correction to Energy 0.122371 Eh
Thermal correction to Enthalpy 0.123316 Eh
Thermal correction to Gibbs Free Energy -0.021991 Eh
Sum of electronic and zero-point Energies -10034.804138 Eh
Sum of electronic and thermal Energies -10034.751246 Eh
Sum of electronic and thermal Enthalpies -10034.750302 Eh
Sum of electronic and thermal Free Energies -10034.895609 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 1.5583 -2.0017 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.6823 -673.8980 -528.8316 0.0128 0.0067 1.0693

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