GENERAL INFO

Title: sulfometuron_methyl_CONF190_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227186
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: -1574.97161073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2927 3.1781 -6.6935 11.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0936 -169.2523 -157.5325 15.2569 21.5243 1.1342

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Energies

Energy Value Units
SCF Done: -1574.97161073 Eh
Zero-point correction 0.307475 Eh
Thermal correction to Energy 0.331367 Eh
Thermal correction to Enthalpy 0.332311 Eh
Thermal correction to Gibbs Free Energy 0.252451 Eh
Sum of electronic and zero-point Energies -1574.664136 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 -1574.719160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2927 3.1781 -6.6935 11.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0936 -169.2523 -157.5325 15.2569 21.5243 1.1342

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161073 Eh

Energy Value Units
HF -1574.9716107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2927 3.1781 -6.6935 11.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0936 -169.2523 -157.5325 15.2569 21.5243 1.1342

JOB |

Energies

Energy Value Units
SCF Done: -1574.97161073 Eh

Energy Value Units
HF -1574.9716107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2927 3.1781 -6.6935 11.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0936 -169.2523 -157.5325 15.2569 21.5243 1.1342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1575.10416326 Eh

Energy Value Units
HF -1575.1041633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2891 3.0371 -6.4444 11.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4105 -168.4725 -156.4290 15.0330 20.8977 1.1193

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