GENERAL INFO

Title: /Figure S10/Single_points TS1-2bc-cd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494561
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C31H29ClN3ORuS
Calculation type: Single point Structure
Method(s): wB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -2391.63948448 Eh
Zero-point correction 0.536429 Eh
Thermal correction to Energy 0.567024 Eh
Thermal correction to Enthalpy 0.567968 Eh
Thermal correction to Gibbs Free Energy 0.478121 Eh
Sum of electronic and zero-point Energies -2391.103055 Eh
Sum of electronic and thermal Energies -2391.072460 Eh
Sum of electronic and thermal Enthalpies -2391.071516 Eh
Sum of electronic and thermal Free Energies -2391.161364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9914 1.1034 6.8556 8.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4820 -209.0303 -218.4360 -1.2772 -6.2967 8.2825

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