GENERAL INFO

Title: /mechanism_and_profile/TS4 TS4r-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53430
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: -2882.56996083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4454 44.4391 -21.5775 51.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2646 172.9995 -201.0027 110.5205 -63.7197 -188.6794

JOB |

Energies

Energy Value Units
SCF Done: -2882.56996084 Eh
Zero-point correction 0.923549 Eh
Thermal correction to Energy 0.978688 Eh
Thermal correction to Enthalpy 0.979632 Eh
Thermal correction to Gibbs Free Energy 0.832231 Eh
Sum of electronic and zero-point Energies -2881.646412 Eh
Sum of electronic and thermal Energies -2881.591273 Eh
Sum of electronic and thermal Enthalpies -2881.590329 Eh
Sum of electronic and thermal Free Energies -2881.737730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4455 44.4391 -21.5775 51.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2645 172.9995 -201.0026 110.5206 -63.7198 -188.6795

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