GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473978
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: -10036.0379111 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4963 1.8596 -0.5052 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.0159 -551.6878 -491.6973 -13.1465 1.7083 -0.1407

JOB |

Energies

Energy Value Units
SCF Done: -10036.0379111 Eh
Zero-point correction 0.086806 Eh
Thermal correction to Energy 0.140416 Eh
Thermal correction to Enthalpy 0.141360 Eh
Thermal correction to Gibbs Free Energy -0.004461 Eh
Sum of electronic and zero-point Energies -10035.951105 Eh
Sum of electronic and thermal Energies -10035.897495 Eh
Sum of electronic and thermal Enthalpies -10035.896551 Eh
Sum of electronic and thermal Free Energies -10036.042372 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4963 1.8595 -0.5053 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.0158 -551.6878 -491.6973 -13.1463 1.7082 -0.1406

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