GENERAL INFO

Title: /vacuum/complexes shfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15850
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): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1903.60242096 Eh
Zero-point correction 0.012039 Eh
Thermal correction to Energy 0.020834 Eh
Thermal correction to Enthalpy 0.021779 Eh
Thermal correction to Gibbs Free Energy -0.026132 Eh
Sum of electronic and zero-point Energies -1903.590382 Eh
Sum of electronic and thermal Energies -1903.581587 Eh
Sum of electronic and thermal Enthalpies -1903.580642 Eh
Sum of electronic and thermal Free Energies -1903.628553 Eh

Spin

S^2

S**2 before annihilation = 8.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3803 0.9625 -0.0029 1.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9600 -80.9842 -85.5659 -2.5394 0.0078 -0.0159

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