GENERAL INFO

Title: saflufenacil_CONF101_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365254
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: -2511.48233191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 1.1346 4.7757 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5339 -196.6799 -211.6751 7.4591 15.0805 -5.3696

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233191 Eh
Zero-point correction 0.346779 Eh
Thermal correction to Energy 0.378395 Eh
Thermal correction to Enthalpy 0.379339 Eh
Thermal correction to Gibbs Free Energy 0.279034 Eh
Sum of electronic and zero-point Energies -2511.135553 Eh
Sum of electronic and thermal Energies -2511.103937 Eh
Sum of electronic and thermal Enthalpies -2511.102993 Eh
Sum of electronic and thermal Free Energies -2511.203298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 1.1346 4.7757 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5339 -196.6799 -211.6751 7.4591 15.0805 -5.3696

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233191 Eh

Energy Value Units
HF -2511.4823319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 1.1346 4.7757 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5339 -196.6799 -211.6751 7.4591 15.0805 -5.3696

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233191 Eh

Energy Value Units
HF -2511.4823319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 1.1346 4.7757 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5339 -196.6799 -211.6751 7.4591 15.0805 -5.3696

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.65775915 Eh

Energy Value Units
HF -2511.6577591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7333 1.1008 4.6409 5.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2472 -195.1523 -210.4135 7.4973 14.4896 -5.1618

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