GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473977
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: -10036.0362848 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4061 0.8930 1.5867 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.9899 -559.7876 -491.3109 -3.3794 -0.3293 0.2833

JOB |

Energies

Energy Value Units
SCF Done: -10036.0362848 Eh
Zero-point correction 0.086811 Eh
Thermal correction to Energy 0.140504 Eh
Thermal correction to Enthalpy 0.141448 Eh
Thermal correction to Gibbs Free Energy -0.005092 Eh
Sum of electronic and zero-point Energies -10035.949474 Eh
Sum of electronic and thermal Energies -10035.895781 Eh
Sum of electronic and thermal Enthalpies -10035.894837 Eh
Sum of electronic and thermal Free Energies -10036.041377 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4061 0.8930 1.5868 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.9900 -559.7876 -491.3109 -3.3796 -0.3293 0.2833

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