GENERAL INFO

Title: topramezone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377487
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: -1558.80044381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8913 2.5826 0.6220 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7376 -150.3692 -172.6751 -4.2827 12.6519 -10.7964

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044381 Eh
Zero-point correction 0.319309 Eh
Thermal correction to Energy 0.343433 Eh
Thermal correction to Enthalpy 0.344377 Eh
Thermal correction to Gibbs Free Energy 0.263702 Eh
Sum of electronic and zero-point Energies -1558.481135 Eh
Sum of electronic and thermal Energies -1558.457011 Eh
Sum of electronic and thermal Enthalpies -1558.456067 Eh
Sum of electronic and thermal Free Energies -1558.536742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8913 2.5826 0.6220 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7376 -150.3692 -172.6751 -4.2827 12.6519 -10.7964

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044381 Eh

Energy Value Units
HF -1558.8004438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8913 2.5826 0.6220 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7375 -150.3692 -172.6751 -4.2827 12.6519 -10.7964

JOB |

Energies

Energy Value Units
SCF Done: -1558.80044381 Eh

Energy Value Units
HF -1558.8004438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8913 2.5826 0.6220 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7375 -150.3692 -172.6751 -4.2827 12.6519 -10.7964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92408906 Eh

Energy Value Units
HF -1558.9240891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7593 2.5945 0.5253 7.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9770 -149.4802 -171.3621 -4.0793 12.1113 -10.2104

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