GENERAL INFO

Title: 13-MECP_Sulf_1Ph_triplet-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65963
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

Full point group
Full point group C1 NOp 1

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: -2271.93127596 Eh
Zero-point correction 0.383457 Eh
Thermal correction to Energy 0.431958 Eh
Thermal correction to Enthalpy 0.432903 Eh
Thermal correction to Gibbs Free Energy 0.289310 Eh
Sum of electronic and zero-point Energies -2271.547819 Eh
Sum of electronic and thermal Energies -2271.499318 Eh
Sum of electronic and thermal Enthalpies -2271.498373 Eh
Sum of electronic and thermal Free Energies -2271.641966 Eh

Spin

S^2

S**2 before annihilation = 2.0618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2736 -6.6213 -4.9302 8.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.3469 -361.2231 -377.7823 -14.7875 -18.8790 -5.2385

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