GENERAL INFO

Title: /vacuum/complexes ncsfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 Fe 1 N 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: -1068.47699864 Eh
Zero-point correction 0.043477 Eh
Thermal correction to Energy 0.057002 Eh
Thermal correction to Enthalpy 0.057946 Eh
Thermal correction to Gibbs Free Energy 0.000204 Eh
Sum of electronic and zero-point Energies -1068.433521 Eh
Sum of electronic and thermal Energies -1068.419997 Eh
Sum of electronic and thermal Enthalpies -1068.419053 Eh
Sum of electronic and thermal Free Energies -1068.476795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0058 -0.0018 0.0051 6.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2870 -96.1161 -96.0827 0.0009 -0.0014 0.0040

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