GENERAL INFO

Title: trifloxysulfuron-Na_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430794
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
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: -1965.25485369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 6.3302 -9.7395 11.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5437 -186.4662 -162.3595 34.7971 -23.6732 1.6384

JOB |

Energies

Energy Value Units
SCF Done: -1965.25485369 Eh
Zero-point correction 0.301038 Eh
Thermal correction to Energy 0.327988 Eh
Thermal correction to Enthalpy 0.328932 Eh
Thermal correction to Gibbs Free Energy 0.241777 Eh
Sum of electronic and zero-point Energies -1964.953816 Eh
Sum of electronic and thermal Energies -1964.926866 Eh
Sum of electronic and thermal Enthalpies -1964.925922 Eh
Sum of electronic and thermal Free Energies -1965.013076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 6.3302 -9.7395 11.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5437 -186.4662 -162.3595 34.7971 -23.6732 1.6384

JOB |

Energies

Energy Value Units
SCF Done: -1965.25485369 Eh

Energy Value Units
HF -1965.2548537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 6.3302 -9.7395 11.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5437 -186.4662 -162.3595 34.7971 -23.6732 1.6384

JOB |

Energies

Energy Value Units
SCF Done: -1965.25485369 Eh

Energy Value Units
HF -1965.2548537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 6.3302 -9.7395 11.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5437 -186.4662 -162.3595 34.7971 -23.6732 1.6384

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.41541664 Eh

Energy Value Units
HF -1965.4154166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2029 6.3177 -9.3140 11.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5844 -184.9855 -161.5093 33.8237 -22.9935 1.7202

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