GENERAL INFO

Title: 18-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_0e1_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65958
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: -2272.01770641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0682 2.8582 -4.1045 8.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3175 -338.4204 -388.6868 -7.3019 4.4304 0.6377

JOB |

Energies

Energy Value Units
SCF Done: -2272.01770641 Eh
Zero-point correction 0.388805 Eh
Thermal correction to Energy 0.438135 Eh
Thermal correction to Enthalpy 0.439079 Eh
Thermal correction to Gibbs Free Energy 0.292843 Eh
Sum of electronic and zero-point Energies -2271.628901 Eh
Sum of electronic and thermal Energies -2271.579572 Eh
Sum of electronic and thermal Enthalpies -2271.578628 Eh
Sum of electronic and thermal Free Energies -2271.724863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0682 2.8582 -4.1045 8.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.3176 -338.4204 -388.6868 -7.3017 4.4305 0.6378

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