GENERAL INFO

Title: /fig_1b ts_4_ome_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520443
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: -1999.77091166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0814 6.4896 1.2685 7.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2155 -148.4792 -160.2575 -9.6978 -1.5751 8.2338

JOB |

Energies

Energy Value Units
SCF Done: -1999.77091166 Eh
Zero-point correction 0.356989 Eh
Thermal correction to Energy 0.383889 Eh
Thermal correction to Enthalpy 0.384834 Eh
Thermal correction to Gibbs Free Energy 0.296744 Eh
Sum of electronic and zero-point Energies -1999.413923 Eh
Sum of electronic and thermal Energies -1999.387022 Eh
Sum of electronic and thermal Enthalpies -1999.386078 Eh
Sum of electronic and thermal Free Energies -1999.474168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0813 6.4896 1.2685 7.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2153 -148.4791 -160.2575 -9.6977 -1.5752 8.2338

JOB |

Energies

Energy Value Units
SCF Done: -2001.41995340 Eh

Energy Value Units
HF -2001.4199534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0082 8.2772 1.2624 8.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9778 -145.3428 -157.8704 -10.8101 -2.0209 8.9731

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