GENERAL INFO

Title: /fig_1b ts_2_ome_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520442
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C20H19NO5S2
Calculation type: Geometry optimization TS
Method(s): B3LYP - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1999.76108875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2498 4.6313 -1.5123 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5154 -175.9743 -180.4126 -10.8449 13.7885 0.1034

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Energies

Energy Value Units
SCF Done: -1999.76108875 Eh
Zero-point correction 0.356807 Eh
Thermal correction to Energy 0.384417 Eh
Thermal correction to Enthalpy 0.385362 Eh
Thermal correction to Gibbs Free Energy 0.296627 Eh
Sum of electronic and zero-point Energies -1999.404282 Eh
Sum of electronic and thermal Energies -1999.376671 Eh
Sum of electronic and thermal Enthalpies -1999.375727 Eh
Sum of electronic and thermal Free Energies -1999.464462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2498 4.6313 -1.5123 5.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5155 -175.9743 -180.4126 -10.8449 13.7885 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -2001.41035951 Eh

Energy Value Units
HF -2001.4103595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2712 6.4851 -2.2395 8.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8697 -179.1867 -184.1893 -13.2542 16.5930 0.8322

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