GENERAL INFO

Title: /vacuum/complexes sfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Fe 1 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1902.95111670 Eh
Zero-point correction 0.003936 Eh
Thermal correction to Energy 0.012097 Eh
Thermal correction to Enthalpy 0.013042 Eh
Thermal correction to Gibbs Free Energy -0.033481 Eh
Sum of electronic and zero-point Energies -1902.947181 Eh
Sum of electronic and thermal Energies -1902.939019 Eh
Sum of electronic and thermal Enthalpies -1902.938075 Eh
Sum of electronic and thermal Free Energies -1902.984598 Eh

Spin

S^2

S**2 before annihilation = 8.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 0.0041 -1.4794 1.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1061 -99.0256 -104.2774 0.0005 0.1954 0.0159

Report data Creative Commons License
This HTML file Creative Commons License