GENERAL INFO

Title: 03-TS12_1Ph_proAz-TS-F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65973
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2271.85192885 Eh
Zero-point correction 0.383551 Eh
Thermal correction to Energy 0.433192 Eh
Thermal correction to Enthalpy 0.434136 Eh
Thermal correction to Gibbs Free Energy 0.286937 Eh
Sum of electronic and zero-point Energies -2271.468378 Eh
Sum of electronic and thermal Energies -2271.418737 Eh
Sum of electronic and thermal Enthalpies -2271.417793 Eh
Sum of electronic and thermal Free Energies -2271.564992 Eh

Spin

S^2

S**2 before annihilation = 2.0423

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -1.9178 3.3654 7.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8944 -354.3905 -381.9939 15.9998 3.8941 0.6352

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