GENERAL INFO

Title: /fig_1b int_4_ome_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520441
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C20H19NO5S2
Calculation type: Geometry optimization Minimum
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: -1999.77370451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 -2.7217 -4.2610 5.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6399 -176.3863 -188.0863 -10.9268 -7.5494 -2.0930

JOB |

Energies

Energy Value Units
SCF Done: -1999.77370451 Eh
Zero-point correction 0.358519 Eh
Thermal correction to Energy 0.386060 Eh
Thermal correction to Enthalpy 0.387004 Eh
Thermal correction to Gibbs Free Energy 0.298533 Eh
Sum of electronic and zero-point Energies -1999.415185 Eh
Sum of electronic and thermal Energies -1999.387645 Eh
Sum of electronic and thermal Enthalpies -1999.386700 Eh
Sum of electronic and thermal Free Energies -1999.475172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 -2.7217 -4.2610 5.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6398 -176.3863 -188.0863 -10.9268 -7.5494 -2.0930

JOB |

Energies

Energy Value Units
SCF Done: -2001.42508495 Eh

Energy Value Units
HF -2001.425085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4883 -3.5873 -6.7337 8.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7085 -178.4559 -194.8109 -13.0630 -9.2791 -3.5409

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