GENERAL INFO

Title: /mechanism_and_profile/TS3 TS3s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C45H55CuN3O5S
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2882.57410746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2383 4.3419 0.7192 13.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6857 -231.3963 -306.4880 16.1771 4.0850 -13.8249

JOB |

Energies

Energy Value Units
SCF Done: -2882.57410746 Eh
Zero-point correction 0.928285 Eh
Thermal correction to Energy 0.983487 Eh
Thermal correction to Enthalpy 0.984431 Eh
Thermal correction to Gibbs Free Energy 0.835138 Eh
Sum of electronic and zero-point Energies -2881.645822 Eh
Sum of electronic and thermal Energies -2881.590621 Eh
Sum of electronic and thermal Enthalpies -2881.589676 Eh
Sum of electronic and thermal Free Energies -2881.738969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2383 4.3419 0.7192 13.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6858 -231.3961 -306.4879 16.1771 4.0850 -13.8250

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