GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473964
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0353877 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0769 0.7589 1.4234 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.5785 -537.0944 -493.0628 0.8944 -2.1962 -2.8875

JOB |

Energies

Energy Value Units
SCF Done: -10036.0353877 Eh
Zero-point correction 0.086851 Eh
Thermal correction to Energy 0.140358 Eh
Thermal correction to Enthalpy 0.141302 Eh
Thermal correction to Gibbs Free Energy -0.004272 Eh
Sum of electronic and zero-point Energies -10035.948537 Eh
Sum of electronic and thermal Energies -10035.895030 Eh
Sum of electronic and thermal Enthalpies -10035.894086 Eh
Sum of electronic and thermal Free Energies -10036.039660 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 0.7589 1.4233 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.5786 -537.0948 -493.0628 0.8943 -2.1961 -2.8875

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