GENERAL INFO

Title: 32-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO-TS_int-C4-ScCO-TS-F-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65944
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: -2271.91066279 Eh
Zero-point correction 0.385856 Eh
Thermal correction to Energy 0.435195 Eh
Thermal correction to Enthalpy 0.436140 Eh
Thermal correction to Gibbs Free Energy 0.290250 Eh
Sum of electronic and zero-point Energies -2271.524807 Eh
Sum of electronic and thermal Energies -2271.475467 Eh
Sum of electronic and thermal Enthalpies -2271.474523 Eh
Sum of electronic and thermal Free Energies -2271.620413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0394 -7.4709 7.5333 14.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6235 -328.8650 -394.5719 24.1603 -13.6736 -8.5050

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