GENERAL INFO

Title: 26-TS12_4Ph_proSulf-TS-F-clean-F-bk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65950
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H16BBr9CuN7O2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2271.86148872 Eh

Spin

S^2

S**2 before annihilation = 2.0097

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 2.9402 4.1823 8.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4517 -368.3025 -381.0047 2.2011 -11.8765 2.8184

JOB |

Energies

Energy Value Units
SCF Done: -2271.86148872 Eh
Zero-point correction 0.384783 Eh
Thermal correction to Energy 0.435337 Eh
Thermal correction to Enthalpy 0.436281 Eh
Thermal correction to Gibbs Free Energy 0.286356 Eh
Sum of electronic and zero-point Energies -2271.476706 Eh
Sum of electronic and thermal Energies -2271.426152 Eh
Sum of electronic and thermal Enthalpies -2271.425208 Eh
Sum of electronic and thermal Free Energies -2271.575133 Eh

Spin

S^2

S**2 before annihilation = 2.0097

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 2.9402 4.1823 8.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4517 -368.3025 -381.0046 2.2011 -11.8765 2.8184

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