GENERAL INFO

Title: sulfometuron_methyl_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227185
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2928 3.1776 -6.6941 11.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0924 -169.2507 -157.5321 15.2580 21.5246 1.1317

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161083 Eh
Zero-point correction 0.307474 Eh
Thermal correction to Energy 0.331367 Eh
Thermal correction to Enthalpy 0.332311 Eh
Thermal correction to Gibbs Free Energy 0.252448 Eh
Sum of electronic and zero-point Energies -1574.664137 Eh
Sum of electronic and thermal Energies -1574.640244 Eh
Sum of electronic and thermal Enthalpies -1574.639300 Eh
Sum of electronic and thermal Free Energies -1574.719163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2928 3.1776 -6.6941 11.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0924 -169.2508 -157.5321 15.2580 21.5246 1.1317

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161083 Eh

Energy Value Units
HF -1574.9716108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2928 3.1776 -6.6941 11.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0924 -169.2508 -157.5321 15.2580 21.5246 1.1317

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161083 Eh

Energy Value Units
HF -1574.9716108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2928 3.1776 -6.6941 11.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0924 -169.2508 -157.5321 15.2580 21.5246 1.1317

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10416393 Eh

Energy Value Units
HF -1575.1041639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2892 3.0366 -6.4450 11.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4093 -168.4710 -156.4286 15.0342 20.8980 1.1169

Report data Creative Commons License
This HTML file Creative Commons License