GENERAL INFO

Title: saflufenacil_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467266
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H16ClF4N4O5S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2510.95547202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3408 -0.2927 3.8296 15.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0149 -226.6926 -227.4889 -9.1331 -29.2819 -9.2751

JOB |

Energies

Energy Value Units
SCF Done: -2510.95547202 Eh
Zero-point correction 0.333005 Eh
Thermal correction to Energy 0.364286 Eh
Thermal correction to Enthalpy 0.365230 Eh
Thermal correction to Gibbs Free Energy 0.265769 Eh
Sum of electronic and zero-point Energies -2510.622467 Eh
Sum of electronic and thermal Energies -2510.591186 Eh
Sum of electronic and thermal Enthalpies -2510.590242 Eh
Sum of electronic and thermal Free Energies -2510.689703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3408 -0.2927 3.8296 15.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0149 -226.6926 -227.4889 -9.1331 -29.2819 -9.2751

JOB |

Energies

Energy Value Units
SCF Done: -2510.95547202 Eh

Energy Value Units
HF -2510.955472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3408 -0.2927 3.8296 15.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0149 -226.6926 -227.4889 -9.1331 -29.2819 -9.2751

JOB |

Energies

Energy Value Units
SCF Done: -2510.95547202 Eh

Energy Value Units
HF -2510.955472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3408 -0.2927 3.8296 15.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0149 -226.6926 -227.4889 -9.1331 -29.2819 -9.2751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.12689768 Eh

Energy Value Units
HF -2511.1268977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4013 -0.3654 3.6535 15.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5672 -225.8987 -226.3040 -9.2763 -28.2958 -8.8042

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