GENERAL INFO

Title: /fig_1b 2_int_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/520444
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: -1999.77646463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3118 4.2424 1.0808 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0624 -184.6707 -170.5327 -7.3832 16.2668 -4.1689

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Energies

Energy Value Units
SCF Done: -1999.77646463 Eh
Zero-point correction 0.357188 Eh
Thermal correction to Energy 0.385673 Eh
Thermal correction to Enthalpy 0.386618 Eh
Thermal correction to Gibbs Free Energy 0.295314 Eh
Sum of electronic and zero-point Energies -1999.419277 Eh
Sum of electronic and thermal Energies -1999.390791 Eh
Sum of electronic and thermal Enthalpies -1999.389847 Eh
Sum of electronic and thermal Free Energies -1999.481151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3117 4.2424 1.0808 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0622 -184.6708 -170.5327 -7.3833 16.2669 -4.1689

JOB |

Energies

Energy Value Units
SCF Done: -2001.42631385 Eh

Energy Value Units
HF -2001.4263138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3626 6.2483 1.3638 9.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0871 -190.4619 -171.1745 -8.8731 19.7550 -4.7685

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