GENERAL INFO

Title: flazasulfuron_CONF116_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431418
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: -1850.67915446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8978 -5.8231 8.0795 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6059 -150.4881 -160.6187 -5.9902 27.1580 -9.3856

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Energies

Energy Value Units
SCF Done: -1850.67915446 Eh
Zero-point correction 0.267818 Eh
Thermal correction to Energy 0.292468 Eh
Thermal correction to Enthalpy 0.293412 Eh
Thermal correction to Gibbs Free Energy 0.211043 Eh
Sum of electronic and zero-point Energies -1850.411336 Eh
Sum of electronic and thermal Energies -1850.386687 Eh
Sum of electronic and thermal Enthalpies -1850.385743 Eh
Sum of electronic and thermal Free Energies -1850.468111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8978 -5.8231 8.0795 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6059 -150.4881 -160.6187 -5.9902 27.1580 -9.3856

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915446 Eh

Energy Value Units
HF -1850.6791545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8978 -5.8231 8.0795 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6059 -150.4881 -160.6187 -5.9902 27.1580 -9.3856

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915446 Eh

Energy Value Units
HF -1850.6791545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8978 -5.8231 8.0795 11.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6059 -150.4881 -160.6187 -5.9902 27.1580 -9.3856

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1850.83195006 Eh

Energy Value Units
HF -1850.8319501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9625 -5.4598 7.8736 11.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4350 -149.5331 -159.4605 -5.9979 25.8707 -9.0210

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