GENERAL INFO

Title: cloransulam-methyl_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430744
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: -2187.95496693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5071 12.8688 1.7077 16.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2428 -168.5001 -174.6902 -14.7681 -4.8957 -3.3096

JOB |

Energies

Energy Value Units
SCF Done: -2187.95496693 Eh
Zero-point correction 0.286673 Eh
Thermal correction to Energy 0.311495 Eh
Thermal correction to Enthalpy 0.312439 Eh
Thermal correction to Gibbs Free Energy 0.231749 Eh
Sum of electronic and zero-point Energies -2187.668294 Eh
Sum of electronic and thermal Energies -2187.643472 Eh
Sum of electronic and thermal Enthalpies -2187.642528 Eh
Sum of electronic and thermal Free Energies -2187.723218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5071 12.8688 1.7077 16.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2428 -168.5001 -174.6902 -14.7681 -4.8957 -3.3096

JOB |

Energies

Energy Value Units
SCF Done: -2187.95496693 Eh

Energy Value Units
HF -2187.9549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5071 12.8688 1.7077 16.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2429 -168.5001 -174.6902 -14.7681 -4.8957 -3.3096

JOB |

Energies

Energy Value Units
SCF Done: -2187.95496693 Eh

Energy Value Units
HF -2187.9549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5071 12.8688 1.7077 16.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2429 -168.5001 -174.6902 -14.7681 -4.8957 -3.3096

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10560848 Eh

Energy Value Units
HF -2188.1056085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2655 12.7030 1.6241 15.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7935 -167.5197 -173.5562 -14.0681 -4.9809 -3.3542

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