GENERAL INFO

Title: sulfometuron-methyl_CONF189_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430895
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: -1574.96989240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 8.3284 7.4602 12.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329

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Energies

Energy Value Units
SCF Done: -1574.96989240 Eh
Zero-point correction 0.306890 Eh
Thermal correction to Energy 0.331049 Eh
Thermal correction to Enthalpy 0.331993 Eh
Thermal correction to Gibbs Free Energy 0.250096 Eh
Sum of electronic and zero-point Energies -1574.663002 Eh
Sum of electronic and thermal Energies -1574.638844 Eh
Sum of electronic and thermal Enthalpies -1574.637900 Eh
Sum of electronic and thermal Free Energies -1574.719796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 8.3284 7.4602 12.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329

JOB |

Energies

Energy Value Units
SCF Done: -1574.96989240 Eh

Energy Value Units
HF -1574.9698924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 8.3284 7.4602 12.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329

JOB |

Energies

Energy Value Units
SCF Done: -1574.96989240 Eh

Energy Value Units
HF -1574.9698924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 8.3284 7.4602 12.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2151 -145.2378 -157.3453 2.8635 -21.4511 -5.5329

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10250966 Eh

Energy Value Units
HF -1575.1025097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6689 8.2177 7.2024 11.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9587 -144.5461 -156.2926 2.4110 -20.8771 -5.3364

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