GENERAL INFO

Title: flazasulfuron_CONF115_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431419
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: -1850.67915479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8998 -5.8377 8.0684 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6289 -150.4289 -160.6688 -6.0359 27.1199 -9.3869

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915479 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 0.211104 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 -1850.468051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8998 -5.8377 8.0684 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6289 -150.4289 -160.6688 -6.0359 27.1199 -9.3869

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915479 Eh

Energy Value Units
HF -1850.6791548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8998 -5.8377 8.0684 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6289 -150.4289 -160.6688 -6.0359 27.1199 -9.3869

JOB |

Energies

Energy Value Units
SCF Done: -1850.67915479 Eh

Energy Value Units
HF -1850.6791548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8998 -5.8377 8.0684 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6289 -150.4289 -160.6688 -6.0359 27.1199 -9.3869

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.83194970 Eh

Energy Value Units
HF -1850.8319497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9642 -5.4739 7.8631 11.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4572 -149.4755 -159.5091 -6.0416 25.8337 -9.0223

Report data Creative Commons License
This HTML file Creative Commons License