GENERAL INFO

Title: sulfometuron-methyl_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430898
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16N4O5S
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: -1574.97230049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4200 2.8830 -6.2598 10.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4474 -164.3735 -159.5824 19.2356 18.4776 2.5403

JOB |

Energies

Energy Value Units
SCF Done: -1574.97230049 Eh
Zero-point correction 0.307595 Eh
Thermal correction to Energy 0.331519 Eh
Thermal correction to Enthalpy 0.332463 Eh
Thermal correction to Gibbs Free Energy 0.252479 Eh
Sum of electronic and zero-point Energies -1574.664706 Eh
Sum of electronic and thermal Energies -1574.640782 Eh
Sum of electronic and thermal Enthalpies -1574.639837 Eh
Sum of electronic and thermal Free Energies -1574.719821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4200 2.8830 -6.2598 10.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4473 -164.3735 -159.5824 19.2356 18.4776 2.5403

JOB |

Energies

Energy Value Units
SCF Done: -1574.97230049 Eh

Energy Value Units
HF -1574.9723005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4200 2.8830 -6.2598 10.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4474 -164.3735 -159.5824 19.2356 18.4776 2.5403

JOB |

Energies

Energy Value Units
SCF Done: -1574.97230049 Eh

Energy Value Units
HF -1574.9723005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4200 2.8830 -6.2598 10.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4474 -164.3735 -159.5824 19.2356 18.4776 2.5403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10573517 Eh

Energy Value Units
HF -1575.1057352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4215 2.7582 -6.0341 10.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8365 -163.6729 -158.4633 18.9156 17.8884 2.5292

Report data Creative Commons License
This HTML file Creative Commons License