GENERAL INFO

Title: /Cationic_system TS45-+-oss-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3069.30832395 Eh

Spin

S^2

S**2 before annihilation = 0.9222

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0598 2.1283 -2.5189 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5638 -301.4821 -266.0379 -3.6034 29.4869 -21.1239

JOB |

Energies

Energy Value Units
SCF Done: -3069.30832395 Eh
Zero-point correction 0.801312 Eh
Thermal correction to Energy 0.853524 Eh
Thermal correction to Enthalpy 0.854469 Eh
Thermal correction to Gibbs Free Energy 0.710635 Eh
Sum of electronic and zero-point Energies -3068.507012 Eh
Sum of electronic and thermal Energies -3068.454800 Eh
Sum of electronic and thermal Enthalpies -3068.453855 Eh
Sum of electronic and thermal Free Energies -3068.597689 Eh

Spin

S^2

S**2 before annihilation = 0.9222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0598 2.1283 -2.5189 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5638 -301.4821 -266.0379 -3.6034 29.4870 -21.1239

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