GENERAL INFO

Title: /vacuum/complexes scnfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17184
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: -1068.46983554 Eh
Zero-point correction 0.042854 Eh
Thermal correction to Energy 0.056579 Eh
Thermal correction to Enthalpy 0.057523 Eh
Thermal correction to Gibbs Free Energy -0.000367 Eh
Sum of electronic and zero-point Energies -1068.426982 Eh
Sum of electronic and thermal Energies -1068.413257 Eh
Sum of electronic and thermal Enthalpies -1068.412312 Eh
Sum of electronic and thermal Free Energies -1068.470202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9913 0.8060 -0.0075 5.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8574 -98.3898 -96.3378 -6.2302 0.0590 0.0137

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