GENERAL INFO

Title: ethoxysulfuron_CONF1278_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431434
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

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4936 6.6662 2.8907 12.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4533 -172.4777 -159.4758 29.8383 -1.6444 -1.7848

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Energies

Energy Value Units
SCF Done: -1726.63585451 Eh
Zero-point correction 0.341401 Eh
Thermal correction to Energy 0.366834 Eh
Thermal correction to Enthalpy 0.367778 Eh
Thermal correction to Gibbs Free Energy 0.286132 Eh
Sum of electronic and zero-point Energies -1726.294453 Eh
Sum of electronic and thermal Energies -1726.269021 Eh
Sum of electronic and thermal Enthalpies -1726.268077 Eh
Sum of electronic and thermal Free Energies -1726.349723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4936 6.6662 2.8907 12.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4533 -172.4777 -159.4758 29.8383 -1.6444 -1.7848

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585451 Eh

Energy Value Units
HF -1726.6358545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4936 6.6662 2.8907 12.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4533 -172.4777 -159.4758 29.8383 -1.6444 -1.7848

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585451 Eh

Energy Value Units
HF -1726.6358545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4936 6.6662 2.8907 12.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4533 -172.4777 -159.4758 29.8383 -1.6444 -1.7848

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.79014407 Eh

Energy Value Units
HF -1726.7901441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3181 6.5454 2.8427 12.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8742 -171.4956 -158.5693 28.5159 -1.1025 -2.1864

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