GENERAL INFO

Title: flazasulfuron_CONF119_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12F3N5O5S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -5.8356 8.0696 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885

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Energies

Energy Value Units
SCF Done: -1850.67915478 Eh
Zero-point correction 0.267824 Eh
Thermal correction to Energy 0.292470 Eh
Thermal correction to Enthalpy 0.293414 Eh
Thermal correction to Gibbs Free Energy 0.211098 Eh
Sum of electronic and zero-point Energies -1850.411331 Eh
Sum of electronic and thermal Energies -1850.386685 Eh
Sum of electronic and thermal Enthalpies -1850.385741 Eh
Sum of electronic and thermal Free Energies -1850.468057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -5.8356 8.0696 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915478 Eh

Energy Value Units
HF -1850.6791548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -5.8356 8.0696 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915478 Eh

Energy Value Units
HF -1850.6791548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8991 -5.8356 8.0696 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1850.83195000 Eh

Energy Value Units
HF -1850.83195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9635 -5.4719 7.8643 11.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4532 -149.4793 -159.5047 6.0351 -25.8401 -9.0238

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