GENERAL INFO

Title: 30-MECP_Sulf_4Ph_triplet-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65946
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: -2271.90071359 Eh
Zero-point correction 0.381219 Eh
Thermal correction to Energy 0.430366 Eh
Thermal correction to Enthalpy 0.431310 Eh
Thermal correction to Gibbs Free Energy 0.283466 Eh
Sum of electronic and zero-point Energies -2271.519495 Eh
Sum of electronic and thermal Energies -2271.470347 Eh
Sum of electronic and thermal Enthalpies -2271.469403 Eh
Sum of electronic and thermal Free Energies -2271.617248 Eh

Spin

S^2

S**2 before annihilation = 2.0522

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9835 -0.3904 5.6956 7.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9323 -346.3817 -389.6809 -14.1820 -16.3391 2.7974

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