GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414020
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1379707 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 -0.5001 0.1108 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-755.0726 -737.0745 -527.7799 1.8963 2.7267 6.5691

JOB |

Energies

Energy Value Units
SCF Done: -10034.1379707 Eh
Zero-point correction 0.065216 Eh
Thermal correction to Energy 0.114496 Eh
Thermal correction to Enthalpy 0.115440 Eh
Thermal correction to Gibbs Free Energy -0.018829 Eh
Sum of electronic and zero-point Energies -10034.072755 Eh
Sum of electronic and thermal Energies -10034.023474 Eh
Sum of electronic and thermal Enthalpies -10034.022530 Eh
Sum of electronic and thermal Free Energies -10034.156800 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8275 -0.5001 0.1108 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-755.0727 -737.0746 -527.7799 1.8962 2.7267 6.5691

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