GENERAL INFO

Title: sulfometuron_methyl_CONF188_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227198
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: -1574.97112438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2930 7.5258 -6.6891 10.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8695 -144.9384 -158.0062 3.4320 19.7756 5.2621

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112438 Eh
Zero-point correction 0.307434 Eh
Thermal correction to Energy 0.331502 Eh
Thermal correction to Enthalpy 0.332447 Eh
Thermal correction to Gibbs Free Energy 0.251510 Eh
Sum of electronic and zero-point Energies -1574.663691 Eh
Sum of electronic and thermal Energies -1574.639622 Eh
Sum of electronic and thermal Enthalpies -1574.638678 Eh
Sum of electronic and thermal Free Energies -1574.719614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2930 7.5258 -6.6891 10.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8695 -144.9384 -158.0062 3.4320 19.7756 5.2621

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112438 Eh

Energy Value Units
HF -1574.9711244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2930 7.5258 -6.6891 10.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8695 -144.9384 -158.0062 3.4320 19.7756 5.2621

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112438 Eh

Energy Value Units
HF -1574.9711244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2930 7.5258 -6.6891 10.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8695 -144.9384 -158.0062 3.4320 19.7756 5.2621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10458447 Eh

Energy Value Units
HF -1575.1045845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2330 7.4148 -6.4515 10.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6913 -144.2867 -156.9830 2.9802 19.2219 5.1007

Report data Creative Commons License
This HTML file Creative Commons License