GENERAL INFO

Title: propoxycarbazone-Na_CONF131_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431067
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: -1726.64393106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1178 -0.0410 -7.5792 13.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0629 -148.0458 -172.1311 -24.4237 10.1757 -7.5681

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Energies

Energy Value Units
SCF Done: -1726.64393106 Eh
Zero-point correction 0.339849 Eh
Thermal correction to Energy 0.366838 Eh
Thermal correction to Enthalpy 0.367782 Eh
Thermal correction to Gibbs Free Energy 0.279853 Eh
Sum of electronic and zero-point Energies -1726.304082 Eh
Sum of electronic and thermal Energies -1726.277093 Eh
Sum of electronic and thermal Enthalpies -1726.276149 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
11.1178 -0.0410 -7.5792 13.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0629 -148.0458 -172.1311 -24.4237 10.1757 -7.5681

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Energies

Energy Value Units
SCF Done: -1726.64393106 Eh

Energy Value Units
HF -1726.6439311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1178 -0.0410 -7.5792 13.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0629 -148.0458 -172.1311 -24.4237 10.1757 -7.5681

JOB |

Energies

Energy Value Units
SCF Done: -1726.64393106 Eh

Energy Value Units
HF -1726.6439311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1178 -0.0410 -7.5792 13.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0629 -148.0458 -172.1311 -24.4237 10.1757 -7.5681

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.78899074 Eh

Energy Value Units
HF -1726.7889907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2269 -0.1644 -7.3499 13.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9310 -147.7290 -171.0519 -24.2681 9.3742 -7.5232

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