GENERAL INFO

Title: ethoxysulfuron_CONF1290_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431431
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: -1726.63585449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4919 6.6655 2.8958 12.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4495 -172.4803 -159.4731 29.8391 -1.6289 -1.7960

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Energies

Energy Value Units
SCF Done: -1726.63585449 Eh
Zero-point correction 0.341386 Eh
Thermal correction to Energy 0.366825 Eh
Thermal correction to Enthalpy 0.367769 Eh
Thermal correction to Gibbs Free Energy 0.286086 Eh
Sum of electronic and zero-point Energies -1726.294468 Eh
Sum of electronic and thermal Energies -1726.269030 Eh
Sum of electronic and thermal Enthalpies -1726.268086 Eh
Sum of electronic and thermal Free Energies -1726.349769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4919 6.6655 2.8958 12.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4495 -172.4803 -159.4731 29.8391 -1.6289 -1.7960

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585449 Eh

Energy Value Units
HF -1726.6358545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4919 6.6655 2.8958 12.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4495 -172.4803 -159.4731 29.8391 -1.6289 -1.7960

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585449 Eh

Energy Value Units
HF -1726.6358545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4919 6.6655 2.8958 12.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4495 -172.4803 -159.4731 29.8391 -1.6289 -1.7960

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.79014486 Eh

Energy Value Units
HF -1726.7901449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3164 6.5447 2.8477 12.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8699 -171.4976 -158.5672 28.5162 -1.0875 -2.1973

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