GENERAL INFO

Title: 35-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO_prod_ScSO_2e0-TS-C-F2-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65941
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: -2272.01379074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1856 1.2640 7.6624 12.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2510 -346.4983 -392.6138 -2.2917 11.1508 6.3072

JOB |

Energies

Energy Value Units
SCF Done: -2272.01379074 Eh
Zero-point correction 0.387131 Eh
Thermal correction to Energy 0.436210 Eh
Thermal correction to Enthalpy 0.437154 Eh
Thermal correction to Gibbs Free Energy 0.294201 Eh
Sum of electronic and zero-point Energies -2271.626659 Eh
Sum of electronic and thermal Energies -2271.577581 Eh
Sum of electronic and thermal Enthalpies -2271.576636 Eh
Sum of electronic and thermal Free Energies -2271.719589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1856 1.2640 7.6624 12.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2510 -346.4983 -392.6138 -2.2917 11.1508 6.3071

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