GENERAL INFO

Title: ethoxysulfuron_CONF1286_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431432
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: -1726.63585640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 6.7784 2.8790 12.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9961 -172.8171 -159.5661 -29.8722 1.9188 -1.5234

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Energies

Energy Value Units
SCF Done: -1726.63585640 Eh
Zero-point correction 0.341186 Eh
Thermal correction to Energy 0.366703 Eh
Thermal correction to Enthalpy 0.367647 Eh
Thermal correction to Gibbs Free Energy 0.285473 Eh
Sum of electronic and zero-point Energies -1726.294671 Eh
Sum of electronic and thermal Energies -1726.269154 Eh
Sum of electronic and thermal Enthalpies -1726.268209 Eh
Sum of electronic and thermal Free Energies -1726.350384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 6.7784 2.8790 12.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9961 -172.8171 -159.5661 -29.8722 1.9188 -1.5234

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585640 Eh

Energy Value Units
HF -1726.6358564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 6.7784 2.8790 12.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9961 -172.8171 -159.5661 -29.8722 1.9188 -1.5234

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585640 Eh

Energy Value Units
HF -1726.6358564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 6.7784 2.8790 12.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9961 -172.8171 -159.5661 -29.8722 1.9188 -1.5234

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.79016300 Eh

Energy Value Units
HF -1726.790163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2471 6.6557 2.8306 12.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4319 -171.8347 -158.6491 -28.5487 1.3648 -1.9297

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