GENERAL INFO

Title: /vacuum/complexes smefeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 3 Fe 1 O 4 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1015.52035147 Eh
Zero-point correction 0.072073 Eh
Thermal correction to Energy 0.085528 Eh
Thermal correction to Enthalpy 0.086473 Eh
Thermal correction to Gibbs Free Energy 0.030221 Eh
Sum of electronic and zero-point Energies -1015.448278 Eh
Sum of electronic and thermal Energies -1015.434823 Eh
Sum of electronic and thermal Enthalpies -1015.433879 Eh
Sum of electronic and thermal Free Energies -1015.490131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 -1.6125 0.0014 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5675 -96.4746 -96.4053 -3.5253 0.0040 -0.0004

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