GENERAL INFO

Title: saflufenacil_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365250
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClF4N4O5S
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: -2511.48315796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 1.7403 1.1374 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533

JOB |

Energies

Energy Value Units
SCF Done: -2511.48315796 Eh
Zero-point correction 0.346899 Eh
Thermal correction to Energy 0.378516 Eh
Thermal correction to Enthalpy 0.379460 Eh
Thermal correction to Gibbs Free Energy 0.279422 Eh
Sum of electronic and zero-point Energies -2511.136259 Eh
Sum of electronic and thermal Energies -2511.104642 Eh
Sum of electronic and thermal Enthalpies -2511.103698 Eh
Sum of electronic and thermal Free Energies -2511.203736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 1.7403 1.1374 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533

JOB |

Energies

Energy Value Units
SCF Done: -2511.48315796 Eh

Energy Value Units
HF -2511.483158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 1.7403 1.1374 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533

JOB |

Energies

Energy Value Units
SCF Done: -2511.48315796 Eh

Energy Value Units
HF -2511.483158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 1.7403 1.1374 3.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.65839567 Eh

Energy Value Units
HF -2511.6583957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4136 1.7029 1.0493 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7005 -201.2883 -206.4803 -18.0405 -25.1672 -8.2677

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