GENERAL INFO

Title: /fig_1b 3a_pyr_ome_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520439
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: -1999.81423421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 -0.8420 -0.8901 1.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4005 -158.7140 -183.6711 0.2689 -6.7372 -1.9376

JOB |

Energies

Energy Value Units
SCF Done: -1999.81423421 Eh
Zero-point correction 0.357575 Eh
Thermal correction to Energy 0.385532 Eh
Thermal correction to Enthalpy 0.386476 Eh
Thermal correction to Gibbs Free Energy 0.296481 Eh
Sum of electronic and zero-point Energies -1999.456659 Eh
Sum of electronic and thermal Energies -1999.428702 Eh
Sum of electronic and thermal Enthalpies -1999.427758 Eh
Sum of electronic and thermal Free Energies -1999.517753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 -0.8420 -0.8901 1.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4005 -158.7140 -183.6712 0.2690 -6.7372 -1.9376

JOB |

Energies

Energy Value Units
SCF Done: -2001.45462063 Eh

Energy Value Units
HF -2001.4546206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 -1.4183 -1.2028 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6068 -156.0982 -187.8327 0.4971 -8.8468 -3.2049

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