GENERAL INFO

Title: /vacuum/complexes sfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Fe 1 S 1
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1902.75687707 Eh
Zero-point correction 0.003816 Eh
Thermal correction to Energy 0.012064 Eh
Thermal correction to Enthalpy 0.013008 Eh
Thermal correction to Gibbs Free Energy -0.033660 Eh
Sum of electronic and zero-point Energies -1902.753061 Eh
Sum of electronic and thermal Energies -1902.744813 Eh
Sum of electronic and thermal Enthalpies -1902.743869 Eh
Sum of electronic and thermal Free Energies -1902.790537 Eh

Spin

S^2

S**2 before annihilation = 7.0203

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0837 0.0190 -3.0385 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5590 -165.5232 -166.3362 0.0130 0.0377 0.0101

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