GENERAL INFO

Title: /vacuum/complexes smefecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1482.54437237 Eh
Zero-point correction 0.041194 Eh
Thermal correction to Energy 0.049768 Eh
Thermal correction to Enthalpy 0.050712 Eh
Thermal correction to Gibbs Free Energy 0.002284 Eh
Sum of electronic and zero-point Energies -1482.503179 Eh
Sum of electronic and thermal Energies -1482.494604 Eh
Sum of electronic and thermal Enthalpies -1482.493660 Eh
Sum of electronic and thermal Free Energies -1482.542088 Eh

Spin

S^2

S**2 before annihilation = 8.7691

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6477 -0.7806 0.0238 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2325 -68.5457 -59.1126 2.4307 -0.0527 0.0007

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