GENERAL INFO

Title: cloransulam-methyl_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430743
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6022 12.8100 1.7814 16.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1751 -168.4649 -174.7511 -14.7743 -4.8012 -3.3910

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498155 Eh
Zero-point correction 0.286548 Eh
Thermal correction to Energy 0.311404 Eh
Thermal correction to Enthalpy 0.312348 Eh
Thermal correction to Gibbs Free Energy 0.231562 Eh
Sum of electronic and zero-point Energies -2187.668434 Eh
Sum of electronic and thermal Energies -2187.643577 Eh
Sum of electronic and thermal Enthalpies -2187.642633 Eh
Sum of electronic and thermal Free Energies -2187.723419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6022 12.8100 1.7814 16.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1751 -168.4648 -174.7511 -14.7743 -4.8012 -3.3910

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498155 Eh

Energy Value Units
HF -2187.9549815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6022 12.8100 1.7814 16.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1751 -168.4649 -174.7511 -14.7743 -4.8012 -3.3910

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498155 Eh

Energy Value Units
HF -2187.9549815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6022 12.8100 1.7814 16.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1751 -168.4649 -174.7511 -14.7743 -4.8012 -3.3910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10565594 Eh

Energy Value Units
HF -2188.1056559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3601 12.6437 1.6975 15.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6955 -167.4930 -173.6195 -14.0695 -4.8832 -3.4336

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