GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414097
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: -10034.8728164 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8098 -0.4479 0.0431 1.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-687.2149 -686.2192 -527.7315 -1.4549 -1.5185 -0.2444

JOB |

Energies

Energy Value Units
SCF Done: -10034.8728164 Eh
Zero-point correction 0.069619 Eh
Thermal correction to Energy 0.122574 Eh
Thermal correction to Enthalpy 0.123518 Eh
Thermal correction to Gibbs Free Energy -0.022198 Eh
Sum of electronic and zero-point Energies -10034.803198 Eh
Sum of electronic and thermal Energies -10034.750243 Eh
Sum of electronic and thermal Enthalpies -10034.749299 Eh
Sum of electronic and thermal Free Energies -10034.895015 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8098 -0.4479 0.0431 1.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-687.2147 -686.2193 -527.7314 -1.4550 -1.5185 -0.2446

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