GENERAL INFO

Title: /vacuum/complexes scnfecl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15875
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: -1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1995.85290586 Eh
Zero-point correction 0.013171 Eh
Thermal correction to Energy 0.023435 Eh
Thermal correction to Enthalpy 0.024379 Eh
Thermal correction to Gibbs Free Energy -0.027895 Eh
Sum of electronic and zero-point Energies -1995.839735 Eh
Sum of electronic and thermal Energies -1995.829471 Eh
Sum of electronic and thermal Enthalpies -1995.828527 Eh
Sum of electronic and thermal Free Energies -1995.880800 Eh

Spin

S^2

S**2 before annihilation = 8.7653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3593 1.4918 -0.0048 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6125 -91.3270 -92.3510 4.7229 -0.0153 0.0038

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