GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413999
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.9020498 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 -0.2091 1.1615 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.8129 -682.5087 -513.8601 -2.3691 -8.8871 -0.9092

JOB |

Energies

Energy Value Units
SCF Done: -10034.9020498 Eh
Zero-point correction 0.074363 Eh
Thermal correction to Energy 0.123672 Eh
Thermal correction to Enthalpy 0.124616 Eh
Thermal correction to Gibbs Free Energy -0.008999 Eh
Sum of electronic and zero-point Energies -10034.827687 Eh
Sum of electronic and thermal Energies -10034.778378 Eh
Sum of electronic and thermal Enthalpies -10034.777434 Eh
Sum of electronic and thermal Free Energies -10034.911049 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 -0.2090 1.1615 1.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.8129 -682.5088 -513.8601 -2.3691 -8.8872 -0.9092

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