GENERAL INFO

Title: diclosulam_CONF107_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431467
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: -2419.58330502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 6.6577 2.5466 8.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7308 -155.8037 -166.2339 -4.2739 -12.8754 -5.4707

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330502 Eh
Zero-point correction 0.234511 Eh
Thermal correction to Energy 0.256699 Eh
Thermal correction to Enthalpy 0.257643 Eh
Thermal correction to Gibbs Free Energy 0.180323 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 -2419.325662 Eh
Sum of electronic and thermal Free Energies -2419.402982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 6.6577 2.5466 8.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7308 -155.8037 -166.2339 -4.2739 -12.8754 -5.4707

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330502 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 6.6577 2.5466 8.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7308 -155.8037 -166.2339 -4.2739 -12.8754 -5.4707

JOB |

Energies

Energy Value Units
SCF Done: -2419.58330502 Eh

Energy Value Units
HF -2419.583305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 6.6577 2.5466 8.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7308 -155.8037 -166.2339 -4.2739 -12.8754 -5.4707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2419.72752889 Eh

Energy Value Units
HF -2419.7275289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9986 6.4798 2.4709 8.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3010 -154.9546 -164.9944 -3.7912 -12.5204 -5.6279

Report data Creative Commons License
This HTML file Creative Commons License