GENERAL INFO

Title: 11-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65965
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: -2271.93237020 Eh

Spin

S^2

S**2 before annihilation = 2.0629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4495 -3.0168 7.6776 8.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.9342 -357.6927 -386.7257 -4.4854 -19.8061 -3.6977

JOB |

Energies

Energy Value Units
SCF Done: -2271.93237020 Eh
Zero-point correction 0.386192 Eh
Thermal correction to Energy 0.435593 Eh
Thermal correction to Enthalpy 0.436537 Eh
Thermal correction to Gibbs Free Energy 0.291373 Eh
Sum of electronic and zero-point Energies -2271.546178 Eh
Sum of electronic and thermal Energies -2271.496777 Eh
Sum of electronic and thermal Enthalpies -2271.495833 Eh
Sum of electronic and thermal Free Energies -2271.640998 Eh

Spin

S^2

S**2 before annihilation = 2.0629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4495 -3.0168 7.6776 8.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.9342 -357.6926 -386.7257 -4.4854 -19.8060 -3.6977

Report data Creative Commons License
This HTML file Creative Commons License