GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414183
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.4622344 Eh

Spin

S^2

S**2 before annihilation = 42.0829

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2985 1.5364 2.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.7594 -589.0816 -506.6069 0.0005 -0.0001 -0.1711

JOB |

Energies

Energy Value Units
SCF Done: -10035.4622344 Eh
Zero-point correction 0.081304 Eh
Thermal correction to Energy 0.132303 Eh
Thermal correction to Enthalpy 0.133248 Eh
Thermal correction to Gibbs Free Energy -0.006403 Eh
Sum of electronic and zero-point Energies -10035.380930 Eh
Sum of electronic and thermal Energies -10035.329931 Eh
Sum of electronic and thermal Enthalpies -10035.328987 Eh
Sum of electronic and thermal Free Energies -10035.468637 Eh

Spin

S^2

S**2 before annihilation = 42.0829

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2987 1.5364 2.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.7594 -589.0815 -506.6069 0.0006 -0.0001 -0.1710

Report data Creative Commons License
This HTML file Creative Commons License