GENERAL INFO

Title: /vacuum/complexes smeconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 18 Co 1 N 5 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -866.346398468 Eh
Zero-point correction 0.241176 Eh
Thermal correction to Energy 0.257114 Eh
Thermal correction to Enthalpy 0.258058 Eh
Thermal correction to Gibbs Free Energy 0.200142 Eh
Sum of electronic and zero-point Energies -866.105222 Eh
Sum of electronic and thermal Energies -866.089285 Eh
Sum of electronic and thermal Enthalpies -866.088340 Eh
Sum of electronic and thermal Free Energies -866.146257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0570 -2.9136 0.3847 7.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5643 -36.1083 -34.7423 5.8868 -0.7685 0.6781

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