GENERAL INFO

Title: nicosulfuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431124
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1760.94533925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0939 5.3476 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2499 -167.6761 -154.7151 19.2646 -11.6238 -0.9366

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Energies

Energy Value Units
SCF Done: -1760.94533925 Eh
Zero-point correction 0.345815 Eh
Thermal correction to Energy 0.372544 Eh
Thermal correction to Enthalpy 0.373488 Eh
Thermal correction to Gibbs Free Energy 0.287152 Eh
Sum of electronic and zero-point Energies -1760.599524 Eh
Sum of electronic and thermal Energies -1760.572796 Eh
Sum of electronic and thermal Enthalpies -1760.571851 Eh
Sum of electronic and thermal Free Energies -1760.658187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0939 5.3476 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2499 -167.6761 -154.7151 19.2646 -11.6238 -0.9366

JOB |

Energies

Energy Value Units
SCF Done: -1760.94533925 Eh

Energy Value Units
HF -1760.9453393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0939 5.3476 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2499 -167.6761 -154.7151 19.2646 -11.6238 -0.9366

JOB |

Energies

Energy Value Units
SCF Done: -1760.94533925 Eh

Energy Value Units
HF -1760.9453393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0939 5.3476 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2499 -167.6761 -154.7151 19.2646 -11.6238 -0.9366

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.09231473 Eh

Energy Value Units
HF -1761.0923147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8526 -7.8093 5.1407 10.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5258 -166.6381 -154.1671 19.6067 -11.0388 -0.8802

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