GENERAL INFO

Title: 17-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_1e8-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65959
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: -2271.94965093 Eh
Zero-point correction 0.388036 Eh
Thermal correction to Energy 0.436541 Eh
Thermal correction to Enthalpy 0.437485 Eh
Thermal correction to Gibbs Free Energy 0.292510 Eh
Sum of electronic and zero-point Energies -2271.561615 Eh
Sum of electronic and thermal Energies -2271.513110 Eh
Sum of electronic and thermal Enthalpies -2271.512166 Eh
Sum of electronic and thermal Free Energies -2271.657141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1060 7.2289 0.2715 8.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8523 -300.9579 -383.9334 -8.0170 -1.0214 -9.3602

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