GENERAL INFO

Title: topramezone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377485
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.80044226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5880 0.6257 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7833 -150.3690 -172.6588 -4.2932 12.6294 -10.7942

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Energies

Energy Value Units
SCF Done: -1558.80044226 Eh
Zero-point correction 0.319305 Eh
Thermal correction to Energy 0.343430 Eh
Thermal correction to Enthalpy 0.344374 Eh
Thermal correction to Gibbs Free Energy 0.263688 Eh
Sum of electronic and zero-point Energies -1558.481137 Eh
Sum of electronic and thermal Energies -1558.457012 Eh
Sum of electronic and thermal Enthalpies -1558.456068 Eh
Sum of electronic and thermal Free Energies -1558.536754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5880 0.6257 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7833 -150.3690 -172.6588 -4.2932 12.6294 -10.7942

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044226 Eh

Energy Value Units
HF -1558.8004423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5880 0.6257 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7833 -150.3690 -172.6588 -4.2932 12.6294 -10.7942

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044226 Eh

Energy Value Units
HF -1558.8004423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5880 0.6257 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7833 -150.3690 -172.6588 -4.2932 12.6294 -10.7942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92408657 Eh

Energy Value Units
HF -1558.9240866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7605 2.5991 0.5283 7.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0222 -149.4816 -171.3446 -4.0839 12.0939 -10.2085

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