GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414016
Program: Gaussian 16 ES64L-G16RevA.03
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: -10034.1339411 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8764 0.4065 1.2091 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.0604 -737.0018 -523.6412 1.7588 8.4778 -0.7459

JOB |

Energies

Energy Value Units
SCF Done: -10034.1339411 Eh
Zero-point correction 0.065251 Eh
Thermal correction to Energy 0.114430 Eh
Thermal correction to Enthalpy 0.115374 Eh
Thermal correction to Gibbs Free Energy -0.018162 Eh
Sum of electronic and zero-point Energies -10034.068690 Eh
Sum of electronic and thermal Energies -10034.019511 Eh
Sum of electronic and thermal Enthalpies -10034.018567 Eh
Sum of electronic and thermal Free Energies -10034.152103 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8764 0.4067 1.2091 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-772.0604 -737.0018 -523.6412 1.7587 8.4778 -0.7460

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