GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414022
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: -10034.1359516 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 0.2976 0.6856 2.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-767.2956 -735.7010 -527.3068 1.8611 7.5501 -0.9321

JOB |

Energies

Energy Value Units
SCF Done: -10034.1359516 Eh
Zero-point correction 0.065465 Eh
Thermal correction to Energy 0.114562 Eh
Thermal correction to Enthalpy 0.115507 Eh
Thermal correction to Gibbs Free Energy -0.017721 Eh
Sum of electronic and zero-point Energies -10034.070486 Eh
Sum of electronic and thermal Energies -10034.021389 Eh
Sum of electronic and thermal Enthalpies -10034.020445 Eh
Sum of electronic and thermal Free Energies -10034.153673 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 0.2975 0.6856 2.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-767.2956 -735.7010 -527.3068 1.8611 7.5501 -0.9322

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