GENERAL INFO

Title: 34-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO_prod_ScSO_2e0-TS-C-F2-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65942
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2271.94619576 Eh
Zero-point correction 0.386727 Eh
Thermal correction to Energy 0.435540 Eh
Thermal correction to Enthalpy 0.436484 Eh
Thermal correction to Gibbs Free Energy 0.292294 Eh
Sum of electronic and zero-point Energies -2271.559469 Eh
Sum of electronic and thermal Energies -2271.510656 Eh
Sum of electronic and thermal Enthalpies -2271.509712 Eh
Sum of electronic and thermal Free Energies -2271.653902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -1.1615 5.4271 7.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3543 -349.5564 -379.2183 -17.5848 -17.3797 -7.4731

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