GENERAL INFO

Title: 33-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO-TS_int-C4-ScCO-TS-F-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65943
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -2271.97091608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6137 0.7819 3.6148 8.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.9582 -342.9750 -381.7111 -19.8276 -6.9940 -0.7348

JOB |

Energies

Energy Value Units
SCF Done: -2271.97091607 Eh
Zero-point correction 0.388883 Eh
Thermal correction to Energy 0.437924 Eh
Thermal correction to Enthalpy 0.438868 Eh
Thermal correction to Gibbs Free Energy 0.292684 Eh
Sum of electronic and zero-point Energies -2271.582033 Eh
Sum of electronic and thermal Energies -2271.532992 Eh
Sum of electronic and thermal Enthalpies -2271.532048 Eh
Sum of electronic and thermal Free Energies -2271.678232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6137 0.7819 3.6148 8.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.9582 -342.9749 -381.7111 -19.8276 -6.9941 -0.7348

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