GENERAL INFO

Title: sulfometuron_methyl_CONF188_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227189
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: -1574.96989249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7443 8.3275 -7.4608 12.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1574.96989249 Eh
Zero-point correction 0.306887 Eh
Thermal correction to Energy 0.331050 Eh
Thermal correction to Enthalpy 0.331994 Eh
Thermal correction to Gibbs Free Energy 0.250065 Eh
Sum of electronic and zero-point Energies -1574.663005 Eh
Sum of electronic and thermal Energies -1574.638843 Eh
Sum of electronic and thermal Enthalpies -1574.637899 Eh
Sum of electronic and thermal Free Energies -1574.719827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7443 8.3275 -7.4608 12.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1574.96989249 Eh

Energy Value Units
HF -1574.9698925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7443 8.3275 -7.4608 12.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1574.96989249 Eh

Energy Value Units
HF -1574.9698925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7443 8.3275 -7.4608 12.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2244 -145.2343 -157.3460 2.8602 21.4558 5.5357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.10251066 Eh

Energy Value Units
HF -1575.1025107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6701 8.2169 -7.2029 11.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9681 -144.5428 -156.2931 2.4077 20.8816 5.3392

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