GENERAL INFO

Title: saflufenacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286342
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: -2511.48853886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 0.4297 2.6728 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9526 -214.6973 -202.3699 6.7769 17.5795 0.4804

JOB |

Energies

Energy Value Units
SCF Done: -2511.48853886 Eh
Zero-point correction 0.347063 Eh
Thermal correction to Energy 0.378522 Eh
Thermal correction to Enthalpy 0.379466 Eh
Thermal correction to Gibbs Free Energy 0.280894 Eh
Sum of electronic and zero-point Energies -2511.141476 Eh
Sum of electronic and thermal Energies -2511.110017 Eh
Sum of electronic and thermal Enthalpies -2511.109072 Eh
Sum of electronic and thermal Free Energies -2511.207645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 0.4297 2.6728 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9526 -214.6973 -202.3699 6.7769 17.5795 0.4804

JOB |

Energies

Energy Value Units
SCF Done: -2511.48853886 Eh

Energy Value Units
HF -2511.4885389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 0.4297 2.6728 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9526 -214.6973 -202.3699 6.7769 17.5795 0.4804

JOB |

Energies

Energy Value Units
SCF Done: -2511.48853886 Eh

Energy Value Units
HF -2511.4885389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 0.4297 2.6728 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9526 -214.6973 -202.3699 6.7769 17.5795 0.4804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.66213263 Eh

Energy Value Units
HF -2511.6621326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6257 0.4606 2.6131 3.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1740 -213.0995 -201.2830 6.6489 17.0527 0.0324

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