GENERAL INFO

Title: 10-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65966
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: -2271.86189031 Eh
Zero-point correction 0.384784 Eh
Thermal correction to Energy 0.434278 Eh
Thermal correction to Enthalpy 0.435222 Eh
Thermal correction to Gibbs Free Energy 0.289254 Eh
Sum of electronic and zero-point Energies -2271.477107 Eh
Sum of electronic and thermal Energies -2271.427613 Eh
Sum of electronic and thermal Enthalpies -2271.426668 Eh
Sum of electronic and thermal Free Energies -2271.572636 Eh

Spin

S^2

S**2 before annihilation = 2.0260

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3591 -2.9753 9.2370 9.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.6880 -360.7536 -384.0690 -6.3796 -24.9444 -9.9670

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