GENERAL INFO

Title: /vacuum/complexes scnfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Fe 1 N 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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1995.84762263 Eh
Zero-point correction 0.012142 Eh
Thermal correction to Energy 0.022995 Eh
Thermal correction to Enthalpy 0.023939 Eh
Thermal correction to Gibbs Free Energy -0.030161 Eh
Sum of electronic and zero-point Energies -1995.835481 Eh
Sum of electronic and thermal Energies -1995.824628 Eh
Sum of electronic and thermal Enthalpies -1995.823684 Eh
Sum of electronic and thermal Free Energies -1995.877784 Eh

Spin

S^2

S**2 before annihilation = 6.0099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 0.7305 -0.0050 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5735 -110.4704 -109.8542 -6.7810 0.0662 -0.0002

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