GENERAL INFO

Title: /vacuum/complexes h2sfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 2 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: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1443.50748726 Eh
Zero-point correction 0.020913 Eh
Thermal correction to Energy 0.028285 Eh
Thermal correction to Enthalpy 0.029230 Eh
Thermal correction to Gibbs Free Energy -0.015712 Eh
Sum of electronic and zero-point Energies -1443.486574 Eh
Sum of electronic and thermal Energies -1443.479202 Eh
Sum of electronic and thermal Enthalpies -1443.478258 Eh
Sum of electronic and thermal Free Energies -1443.523199 Eh

Spin

S^2

S**2 before annihilation = 8.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4894 -1.2419 0.5110 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0799 -45.8839 -47.5091 -2.3647 4.5457 -1.2024

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