GENERAL INFO

Title: topramezone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377484
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: -1558.80093013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8318 1.9655 1.2712 7.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6733 -152.6246 -166.7028 10.8343 2.8464 -13.2512

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093013 Eh
Zero-point correction 0.319541 Eh
Thermal correction to Energy 0.343579 Eh
Thermal correction to Enthalpy 0.344523 Eh
Thermal correction to Gibbs Free Energy 0.264488 Eh
Sum of electronic and zero-point Energies -1558.481390 Eh
Sum of electronic and thermal Energies -1558.457352 Eh
Sum of electronic and thermal Enthalpies -1558.456407 Eh
Sum of electronic and thermal Free Energies -1558.536442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8318 1.9655 1.2712 7.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6733 -152.6246 -166.7028 10.8343 2.8464 -13.2512

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093013 Eh

Energy Value Units
HF -1558.8009301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8318 1.9655 1.2712 7.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6733 -152.6246 -166.7028 10.8343 2.8464 -13.2512

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093013 Eh

Energy Value Units
HF -1558.8009301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8318 1.9655 1.2712 7.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6733 -152.6246 -166.7028 10.8343 2.8464 -13.2512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92447572 Eh

Energy Value Units
HF -1558.9244757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6650 1.9385 1.2020 7.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6419 -151.7164 -165.5689 10.5856 2.6083 -12.5618

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