GENERAL INFO

Title: propoxycarbazone-Na_CONF133_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431065
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1726.64393108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1192 -0.0401 -7.5810 13.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0745 -148.0423 -172.1326 24.4182 -10.1650 -7.5666

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Energies

Energy Value Units
SCF Done: -1726.64393108 Eh
Zero-point correction 0.339850 Eh
Thermal correction to Energy 0.366839 Eh
Thermal correction to Enthalpy 0.367783 Eh
Thermal correction to Gibbs Free Energy 0.279854 Eh
Sum of electronic and zero-point Energies -1726.304081 Eh
Sum of electronic and thermal Energies -1726.277092 Eh
Sum of electronic and thermal Enthalpies -1726.276148 Eh
Sum of electronic and thermal Free Energies -1726.364078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1192 -0.0401 -7.5810 13.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0745 -148.0423 -172.1326 24.4182 -10.1650 -7.5666

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Energies

Energy Value Units
SCF Done: -1726.64393108 Eh

Energy Value Units
HF -1726.6439311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1192 -0.0401 -7.5810 13.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0745 -148.0423 -172.1326 24.4182 -10.1650 -7.5666

JOB |

Energies

Energy Value Units
SCF Done: -1726.64393108 Eh

Energy Value Units
HF -1726.6439311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1192 -0.0401 -7.5810 13.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0745 -148.0423 -172.1326 24.4182 -10.1650 -7.5666

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1726.78899119 Eh

Energy Value Units
HF -1726.7889912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2282 -0.1635 -7.3518 13.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9423 -147.7255 -171.0535 24.2626 -9.3636 -7.5219

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