GENERAL INFO

Title: 27-TS12_4Ph_proSulf-TS-F-clean-F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65949
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: -2271.85306390 Eh
Zero-point correction 0.384140 Eh
Thermal correction to Energy 0.433799 Eh
Thermal correction to Enthalpy 0.434743 Eh
Thermal correction to Gibbs Free Energy 0.288336 Eh
Sum of electronic and zero-point Energies -2271.468924 Eh
Sum of electronic and thermal Energies -2271.419265 Eh
Sum of electronic and thermal Enthalpies -2271.418321 Eh
Sum of electronic and thermal Free Energies -2271.564728 Eh

Spin

S^2

S**2 before annihilation = 2.0338

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3274 -1.2440 4.2639 6.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.3196 -351.2843 -384.0062 7.0116 -6.4115 -0.6479

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