GENERAL INFO

Title: cloransulam-methyl_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430745
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
-9.5076 12.8687 1.7076 16.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100

JOB |

Energies

Energy Value Units
SCF Done: -2187.95496693 Eh
Zero-point correction 0.286669 Eh
Thermal correction to Energy 0.311493 Eh
Thermal correction to Enthalpy 0.312437 Eh
Thermal correction to Gibbs Free Energy 0.231735 Eh
Sum of electronic and zero-point Energies -2187.668297 Eh
Sum of electronic and thermal Energies -2187.643474 Eh
Sum of electronic and thermal Enthalpies -2187.642529 Eh
Sum of electronic and thermal Free Energies -2187.723232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5076 12.8687 1.7076 16.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100

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
-9.5076 12.8687 1.7076 16.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100

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
-9.5076 12.8687 1.7076 16.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10561008 Eh

Energy Value Units
HF -2188.1056101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2660 12.7029 1.6240 15.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7989 -167.5178 -173.5594 14.0672 4.9778 -3.3546

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