GENERAL INFO

Title: diclosulam_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431456
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
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: -2419.61656673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8946 9.3785 5.3898 12.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4871 -152.6495 -167.1821 7.7788 19.8220 -6.9459

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Energies

Energy Value Units
SCF Done: -2419.61656673 Eh
Zero-point correction 0.233626 Eh
Thermal correction to Energy 0.255810 Eh
Thermal correction to Enthalpy 0.256754 Eh
Thermal correction to Gibbs Free Energy 0.179839 Eh
Sum of electronic and zero-point Energies -2419.382940 Eh
Sum of electronic and thermal Energies -2419.360757 Eh
Sum of electronic and thermal Enthalpies -2419.359813 Eh
Sum of electronic and thermal Free Energies -2419.436728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8946 9.3785 5.3898 12.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4871 -152.6495 -167.1821 7.7788 19.8220 -6.9459

JOB |

Energies

Energy Value Units
SCF Done: -2419.61656673 Eh

Energy Value Units
HF -2419.6165667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8946 9.3785 5.3898 12.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4871 -152.6495 -167.1821 7.7788 19.8220 -6.9459

JOB |

Energies

Energy Value Units
SCF Done: -2419.61656673 Eh

Energy Value Units
HF -2419.6165667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8946 9.3785 5.3898 12.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4871 -152.6495 -167.1821 7.7788 19.8220 -6.9459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2419.75727369 Eh

Energy Value Units
HF -2419.7572737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6892 9.2278 5.2684 12.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1116 -151.6891 -165.9280 7.1491 19.4671 -7.1005

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