GENERAL INFO

Title: diclosulam_CONF105_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431468
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: -2419.58330503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1316 6.6572 2.5480 8.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7274 -155.8018 -166.2338 -4.2673 -12.8811 -5.4709

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330503 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 6.6572 2.5480 8.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7274 -155.8018 -166.2338 -4.2673 -12.8811 -5.4709

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330503 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1316 6.6572 2.5480 8.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7274 -155.8018 -166.2338 -4.2673 -12.8811 -5.4709

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330503 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1316 6.6572 2.5480 8.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7274 -155.8018 -166.2338 -4.2673 -12.8811 -5.4709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2419.72752943 Eh

Energy Value Units
HF -2419.7275294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9983 6.4792 2.4722 8.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2977 -154.9525 -164.9945 -3.7848 -12.5259 -5.6282

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