GENERAL INFO

Title: topramezone_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377486
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: -1558.80044412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5833 0.6214 7.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7349 -150.3643 -172.6737 -4.2622 12.6552 -10.7960

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044412 Eh
Zero-point correction 0.319296 Eh
Thermal correction to Energy 0.343434 Eh
Thermal correction to Enthalpy 0.344378 Eh
Thermal correction to Gibbs Free Energy 0.263556 Eh
Sum of electronic and zero-point Energies -1558.481148 Eh
Sum of electronic and thermal Energies -1558.457010 Eh
Sum of electronic and thermal Enthalpies -1558.456066 Eh
Sum of electronic and thermal Free Energies -1558.536888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5833 0.6214 7.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7349 -150.3643 -172.6737 -4.2622 12.6552 -10.7960

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044412 Eh

Energy Value Units
HF -1558.8004441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5833 0.6214 7.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7349 -150.3643 -172.6737 -4.2622 12.6552 -10.7960

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044412 Eh

Energy Value Units
HF -1558.8004441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 2.5833 0.6214 7.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7349 -150.3643 -172.6737 -4.2622 12.6552 -10.7960

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92408934 Eh

Energy Value Units
HF -1558.9240893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7607 2.5955 0.5250 7.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9742 -149.4747 -171.3615 -4.0613 12.1126 -10.2100

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