GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414026
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: -10034.1409675 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 -1.5975 -0.1929 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.6942 -739.1321 -521.8480 3.5961 -0.3226 -3.4721

JOB |

Energies

Energy Value Units
SCF Done: -10034.1409675 Eh
Zero-point correction 0.065953 Eh
Thermal correction to Energy 0.115096 Eh
Thermal correction to Enthalpy 0.116040 Eh
Thermal correction to Gibbs Free Energy -0.017232 Eh
Sum of electronic and zero-point Energies -10034.075015 Eh
Sum of electronic and thermal Energies -10034.025871 Eh
Sum of electronic and thermal Enthalpies -10034.024927 Eh
Sum of electronic and thermal Free Energies -10034.158200 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 -1.5975 -0.1929 1.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.6942 -739.1321 -521.8480 3.5960 -0.3226 -3.4721

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