GENERAL INFO

Title: /Cationic_system TS56-+-s-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -3069.36275786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2516 -2.8470 -3.8694 12.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9744 -305.9939 -250.0955 -12.0949 29.5847 -11.4245

JOB |

Energies

Energy Value Units
SCF Done: -3069.36275786 Eh
Zero-point correction 0.803524 Eh
Thermal correction to Energy 0.855325 Eh
Thermal correction to Enthalpy 0.856269 Eh
Thermal correction to Gibbs Free Energy 0.714156 Eh
Sum of electronic and zero-point Energies -3068.559234 Eh
Sum of electronic and thermal Energies -3068.507433 Eh
Sum of electronic and thermal Enthalpies -3068.506489 Eh
Sum of electronic and thermal Free Energies -3068.648602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2516 -2.8470 -3.8694 12.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9745 -305.9939 -250.0957 -12.0949 29.5848 -11.4245

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