GENERAL INFO

Title: cloransulam-methyl_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430752
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13ClFN5O5S
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: -2187.95008735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8385 12.0140 1.4167 14.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3379 -168.7406 -173.9328 -13.3434 -5.3069 -3.3056

JOB |

Energies

Energy Value Units
SCF Done: -2187.95008735 Eh
Zero-point correction 0.287651 Eh
Thermal correction to Energy 0.312208 Eh
Thermal correction to Enthalpy 0.313153 Eh
Thermal correction to Gibbs Free Energy 0.233485 Eh
Sum of electronic and zero-point Energies -2187.662437 Eh
Sum of electronic and thermal Energies -2187.637879 Eh
Sum of electronic and thermal Enthalpies -2187.636935 Eh
Sum of electronic and thermal Free Energies -2187.716602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8385 12.0140 1.4167 14.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3379 -168.7406 -173.9328 -13.3434 -5.3069 -3.3056

JOB |

Energies

Energy Value Units
SCF Done: -2187.95008735 Eh

Energy Value Units
HF -2187.9500873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8385 12.0140 1.4167 14.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3379 -168.7406 -173.9328 -13.3434 -5.3069 -3.3056

JOB |

Energies

Energy Value Units
SCF Done: -2187.95008735 Eh

Energy Value Units
HF -2187.9500873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8385 12.0140 1.4167 14.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3379 -168.7406 -173.9328 -13.3434 -5.3069 -3.3056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10162697 Eh

Energy Value Units
HF -2188.101627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6164 11.8384 1.3447 14.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9044 -167.7872 -172.8091 -12.6673 -5.3505 -3.3767

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