GENERAL INFO

Title: diclosulam_CONF114_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431466
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

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 6.6581 2.5469 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7297 -155.8020 -166.2332 4.2704 12.8765 -5.4713

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330504 Eh
Zero-point correction 0.234511 Eh
Thermal correction to Energy 0.256699 Eh
Thermal correction to Enthalpy 0.257644 Eh
Thermal correction to Gibbs Free Energy 0.180321 Eh
Sum of electronic and zero-point Energies -2419.348794 Eh
Sum of electronic and thermal Energies -2419.326606 Eh
Sum of electronic and thermal Enthalpies -2419.325661 Eh
Sum of electronic and thermal Free Energies -2419.402984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 6.6581 2.5469 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7297 -155.8020 -166.2332 4.2704 12.8765 -5.4713

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330504 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 6.6581 2.5469 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7297 -155.8020 -166.2332 4.2704 12.8765 -5.4713

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330504 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 6.6581 2.5469 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7297 -155.8020 -166.2332 4.2704 12.8765 -5.4713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2419.72753205 Eh

Energy Value Units
HF -2419.727532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9983 6.4802 2.4712 8.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3000 -154.9529 -164.9938 3.7879 12.5214 -5.6285

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