GENERAL INFO

Title: /Cationic_system TS45-+-t-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42558
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 3

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: -3069.31036871 Eh

Spin

S^2

S**2 before annihilation = 2.0284

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9149 -0.2813 -2.1141 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0208 -288.4801 -275.5609 -5.4145 37.0292 -17.5831

JOB |

Energies

Energy Value Units
SCF Done: -3069.31036871 Eh
Zero-point correction 0.801041 Eh
Thermal correction to Energy 0.853390 Eh
Thermal correction to Enthalpy 0.854334 Eh
Thermal correction to Gibbs Free Energy 0.708391 Eh
Sum of electronic and zero-point Energies -3068.509328 Eh
Sum of electronic and thermal Energies -3068.456979 Eh
Sum of electronic and thermal Enthalpies -3068.456035 Eh
Sum of electronic and thermal Free Energies -3068.601978 Eh

Spin

S^2

S**2 before annihilation = 2.0284

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9149 -0.2813 -2.1141 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0210 -288.4801 -275.5609 -5.4144 37.0291 -17.5830

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