GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5_neg2 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414157
Program: Gaussian 16 ES64L-G16RevA.03
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: -2 10

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1064139 Eh

Spin

S^2

S**2 before annihilation = 24.8029

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2766 -0.5651 0.4222 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.5222 -589.8830 -507.9047 0.1361 -3.0037 1.1836

JOB |

Energies

Energy Value Units
SCF Done: -10036.1064139 Eh
Zero-point correction 0.091200 Eh
Thermal correction to Energy 0.140923 Eh
Thermal correction to Enthalpy 0.141868 Eh
Thermal correction to Gibbs Free Energy 0.006699 Eh
Sum of electronic and zero-point Energies -10036.015214 Eh
Sum of electronic and thermal Energies -10035.965491 Eh
Sum of electronic and thermal Enthalpies -10035.964546 Eh
Sum of electronic and thermal Free Energies -10036.099715 Eh

Spin

S^2

S**2 before annihilation = 24.8029

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2766 -0.5651 0.4221 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.5220 -589.8831 -507.9047 0.1361 -3.0037 1.1836

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