GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473976
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: -10036.0533741 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1378 1.2065 2.3328 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.7286 -536.9570 -491.9355 -1.1806 -1.0737 -2.4473

JOB |

Energies

Energy Value Units
SCF Done: -10036.0533741 Eh
Zero-point correction 0.087252 Eh
Thermal correction to Energy 0.140703 Eh
Thermal correction to Enthalpy 0.141647 Eh
Thermal correction to Gibbs Free Energy -0.003333 Eh
Sum of electronic and zero-point Energies -10035.966122 Eh
Sum of electronic and thermal Energies -10035.912671 Eh
Sum of electronic and thermal Enthalpies -10035.911727 Eh
Sum of electronic and thermal Free Energies -10036.056707 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1378 1.2065 2.3328 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.7289 -536.9571 -491.9356 -1.1806 -1.0736 -2.4473

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