GENERAL INFO

Title: saflufenacil_CONF130_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286343
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: -2511.48233192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 1.1385 -4.7743 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5427 -196.6957 -211.6724 -7.4858 15.0789 5.3655

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233192 Eh
Zero-point correction 0.346780 Eh
Thermal correction to Energy 0.378395 Eh
Thermal correction to Enthalpy 0.379340 Eh
Thermal correction to Gibbs Free Energy 0.279049 Eh
Sum of electronic and zero-point Energies -2511.135551 Eh
Sum of electronic and thermal Energies -2511.103936 Eh
Sum of electronic and thermal Enthalpies -2511.102992 Eh
Sum of electronic and thermal Free Energies -2511.203283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 1.1385 -4.7743 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5427 -196.6957 -211.6724 -7.4858 15.0789 5.3655

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233192 Eh

Energy Value Units
HF -2511.4823319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 1.1385 -4.7743 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5427 -196.6957 -211.6724 -7.4858 15.0789 5.3655

JOB |

Energies

Energy Value Units
SCF Done: -2511.48233192 Eh

Energy Value Units
HF -2511.4823319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 1.1385 -4.7743 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5427 -196.6957 -211.6724 -7.4858 15.0789 5.3655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.65775998 Eh

Energy Value Units
HF -2511.65776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7343 1.1045 -4.6395 5.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2558 -195.1679 -210.4108 -7.5230 14.4875 5.1579

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