GENERAL INFO

Title: flucetosulfuron_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431375
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.31720175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 4.4842 -2.0333 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1260 -215.4178 -201.0671 15.9607 -9.8073 2.2271

JOB |

Energies

Energy Value Units
SCF Done: -2073.31720175 Eh
Zero-point correction 0.416680 Eh
Thermal correction to Energy 0.449068 Eh
Thermal correction to Enthalpy 0.450013 Eh
Thermal correction to Gibbs Free Energy 0.352234 Eh
Sum of electronic and zero-point Energies -2072.900521 Eh
Sum of electronic and thermal Energies -2072.868133 Eh
Sum of electronic and thermal Enthalpies -2072.867189 Eh
Sum of electronic and thermal Free Energies -2072.964967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 4.4842 -2.0333 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1260 -215.4178 -201.0671 15.9608 -9.8073 2.2271

JOB |

Energies

Energy Value Units
SCF Done: -2073.31720175 Eh

Energy Value Units
HF -2073.3172018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 4.4842 -2.0333 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1260 -215.4178 -201.0671 15.9607 -9.8073 2.2271

JOB |

Energies

Energy Value Units
SCF Done: -2073.31720175 Eh

Energy Value Units
HF -2073.3172018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 4.4842 -2.0333 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1260 -215.4178 -201.0671 15.9607 -9.8073 2.2271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.48391557 Eh

Energy Value Units
HF -2073.4839156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 4.5097 -1.7909 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5615 -213.6723 -199.4733 15.4196 -9.6058 1.9840

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