GENERAL INFO

Title: /mechanism_and_profile/TS4 TS4r-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53432
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: -2882.57192247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5248 44.6844 -21.0953 50.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8517 172.1856 -205.2973 85.3637 -50.3687 -199.6492

JOB |

Energies

Energy Value Units
SCF Done: -2882.57192247 Eh
Zero-point correction 0.923979 Eh
Thermal correction to Energy 0.978859 Eh
Thermal correction to Enthalpy 0.979803 Eh
Thermal correction to Gibbs Free Energy 0.833046 Eh
Sum of electronic and zero-point Energies -2881.647943 Eh
Sum of electronic and thermal Energies -2881.593064 Eh
Sum of electronic and thermal Enthalpies -2881.592119 Eh
Sum of electronic and thermal Free Energies -2881.738877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5248 44.6844 -21.0953 50.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8516 172.1856 -205.2973 85.3638 -50.3688 -199.6493

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