GENERAL INFO

Title: /vacuum/complexes shfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1903.56976621 Eh
Zero-point correction 0.010701 Eh
Thermal correction to Energy 0.020259 Eh
Thermal correction to Enthalpy 0.021203 Eh
Thermal correction to Gibbs Free Energy -0.029060 Eh
Sum of electronic and zero-point Energies -1903.559065 Eh
Sum of electronic and thermal Energies -1903.549508 Eh
Sum of electronic and thermal Enthalpies -1903.548563 Eh
Sum of electronic and thermal Free Energies -1903.598827 Eh

Spin

S^2

S**2 before annihilation = 6.0095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3237 0.2814 0.2618 0.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5597 -104.5930 -103.6269 -0.7395 -1.5077 0.3960

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