GENERAL INFO

Title: ethoxysulfuron_CONF1280_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.63844701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3171 7.5691 2.7921 13.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9651 -173.9479 -159.8954 31.5351 -3.1693 -0.8948

JOB |

Energies

Energy Value Units
SCF Done: -1726.63844701 Eh
Zero-point correction 0.341130 Eh
Thermal correction to Energy 0.366562 Eh
Thermal correction to Enthalpy 0.367506 Eh
Thermal correction to Gibbs Free Energy 0.285946 Eh
Sum of electronic and zero-point Energies -1726.297317 Eh
Sum of electronic and thermal Energies -1726.271885 Eh
Sum of electronic and thermal Enthalpies -1726.270941 Eh
Sum of electronic and thermal Free Energies -1726.352501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3171 7.5691 2.7921 13.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9651 -173.9479 -159.8954 31.5351 -3.1693 -0.8948

JOB |

Energies

Energy Value Units
SCF Done: -1726.63844701 Eh

Energy Value Units
HF -1726.638447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3171 7.5691 2.7921 13.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9651 -173.9479 -159.8954 31.5351 -3.1693 -0.8948

JOB |

Energies

Energy Value Units
SCF Done: -1726.63844701 Eh

Energy Value Units
HF -1726.638447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3171 7.5691 2.7921 13.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9651 -173.9479 -159.8954 31.5351 -3.1693 -0.8948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.79182242 Eh

Energy Value Units
HF -1726.7918224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1302 7.4329 2.7473 13.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3316 -172.9793 -158.9287 30.1923 -2.5839 -1.3183

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