GENERAL INFO

Title: nicosulfuron_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431121
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.95397872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1247 -12.9299 4.9008 16.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9769 -156.7367 -188.0826 -21.6729 23.5057 -5.4861

JOB |

Energies

Energy Value Units
SCF Done: -1760.95397872 Eh
Zero-point correction 0.346461 Eh
Thermal correction to Energy 0.373427 Eh
Thermal correction to Enthalpy 0.374371 Eh
Thermal correction to Gibbs Free Energy 0.289478 Eh
Sum of electronic and zero-point Energies -1760.607517 Eh
Sum of electronic and thermal Energies -1760.580552 Eh
Sum of electronic and thermal Enthalpies -1760.579608 Eh
Sum of electronic and thermal Free Energies -1760.664501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1247 -12.9299 4.9008 16.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9769 -156.7367 -188.0826 -21.6729 23.5057 -5.4861

JOB |

Energies

Energy Value Units
SCF Done: -1760.95397872 Eh

Energy Value Units
HF -1760.9539787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1247 -12.9299 4.9008 16.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9769 -156.7367 -188.0826 -21.6729 23.5057 -5.4861

JOB |

Energies

Energy Value Units
SCF Done: -1760.95397872 Eh

Energy Value Units
HF -1760.9539787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1247 -12.9299 4.9008 16.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9769 -156.7367 -188.0826 -21.6729 23.5057 -5.4861

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.10011812 Eh

Energy Value Units
HF -1761.1001181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2541 -12.5284 4.8559 15.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8240 -155.9015 -186.6850 -21.3117 22.6671 -5.4042

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