GENERAL INFO

Title: cloransulam-methyl_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430746
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: -2187.95498174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6026 12.8103 1.7830 16.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1846 -168.4648 -174.7547 -14.7752 -4.7983 -3.3903

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498174 Eh
Zero-point correction 0.286546 Eh
Thermal correction to Energy 0.311402 Eh
Thermal correction to Enthalpy 0.312346 Eh
Thermal correction to Gibbs Free Energy 0.231566 Eh
Sum of electronic and zero-point Energies -2187.668435 Eh
Sum of electronic and thermal Energies -2187.643580 Eh
Sum of electronic and thermal Enthalpies -2187.642635 Eh
Sum of electronic and thermal Free Energies -2187.723416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6026 12.8103 1.7830 16.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1846 -168.4648 -174.7547 -14.7752 -4.7983 -3.3903

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498174 Eh

Energy Value Units
HF -2187.9549817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6026 12.8103 1.7830 16.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1846 -168.4648 -174.7547 -14.7752 -4.7983 -3.3903

JOB |

Energies

Energy Value Units
SCF Done: -2187.95498174 Eh

Energy Value Units
HF -2187.9549817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6026 12.8103 1.7830 16.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1846 -168.4648 -174.7547 -14.7752 -4.7983 -3.3903

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.10565206 Eh

Energy Value Units
HF -2188.1056521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3605 12.6440 1.6991 15.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7046 -167.4932 -173.6229 -14.0707 -4.8805 -3.4328

Report data Creative Commons License
This HTML file Creative Commons License