GENERAL INFO

Title: ethoxysulfuron_CONF1280_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431433
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: -1726.63585638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4212 6.7806 2.8768 12.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9872 -172.8254 -159.5657 29.8767 -1.9228 -1.5284

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585638 Eh
Zero-point correction 0.341193 Eh
Thermal correction to Energy 0.366707 Eh
Thermal correction to Enthalpy 0.367651 Eh
Thermal correction to Gibbs Free Energy 0.285503 Eh
Sum of electronic and zero-point Energies -1726.294663 Eh
Sum of electronic and thermal Energies -1726.269150 Eh
Sum of electronic and thermal Enthalpies -1726.268205 Eh
Sum of electronic and thermal Free Energies -1726.350353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4212 6.7806 2.8768 12.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9872 -172.8254 -159.5657 29.8767 -1.9228 -1.5284

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585638 Eh

Energy Value Units
HF -1726.6358564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4212 6.7806 2.8768 12.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9872 -172.8254 -159.5657 29.8767 -1.9228 -1.5284

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585638 Eh

Energy Value Units
HF -1726.6358564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4212 6.7806 2.8768 12.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9872 -172.8254 -159.5657 29.8767 -1.9228 -1.5284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.79016515 Eh

Energy Value Units
HF -1726.7901651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2478 6.6579 2.8285 12.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4231 -171.8429 -158.6488 28.5532 -1.3687 -1.9346

Report data Creative Commons License
This HTML file Creative Commons License