GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473972
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: -10036.0564893 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 1.1990 1.8335 2.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.9095 -541.4252 -490.3597 -1.8471 -0.1335 -4.3381

JOB |

Energies

Energy Value Units
SCF Done: -10036.0564893 Eh
Zero-point correction 0.088627 Eh
Thermal correction to Energy 0.141669 Eh
Thermal correction to Enthalpy 0.142613 Eh
Thermal correction to Gibbs Free Energy -0.001439 Eh
Sum of electronic and zero-point Energies -10035.967862 Eh
Sum of electronic and thermal Energies -10035.914820 Eh
Sum of electronic and thermal Enthalpies -10035.913876 Eh
Sum of electronic and thermal Free Energies -10036.057929 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8523 1.1990 1.8335 2.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.9095 -541.4249 -490.3597 -1.8471 -0.1336 -4.3381

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