GENERAL INFO

Title: nicosulfuron_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431123
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: -1760.94533974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0927 5.3430 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2431 -167.6809 -154.7120 19.2569 -11.6064 -0.9616

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Energies

Energy Value Units
SCF Done: -1760.94533974 Eh
Zero-point correction 0.345822 Eh
Thermal correction to Energy 0.372549 Eh
Thermal correction to Enthalpy 0.373493 Eh
Thermal correction to Gibbs Free Energy 0.287172 Eh
Sum of electronic and zero-point Energies -1760.599518 Eh
Sum of electronic and thermal Energies -1760.572791 Eh
Sum of electronic and thermal Enthalpies -1760.571847 Eh
Sum of electronic and thermal Free Energies -1760.658168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0927 5.3430 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2431 -167.6809 -154.7120 19.2569 -11.6064 -0.9616

JOB |

Energies

Energy Value Units
SCF Done: -1760.94533974 Eh

Energy Value Units
HF -1760.9453397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0927 5.3430 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2431 -167.6809 -154.7120 19.2569 -11.6064 -0.9616

JOB |

Energies

Energy Value Units
SCF Done: -1760.94533974 Eh

Energy Value Units
HF -1760.9453397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -8.0927 5.3430 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2431 -167.6809 -154.7120 19.2569 -11.6064 -0.9616

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.09231523 Eh

Energy Value Units
HF -1761.0923152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8525 -7.8080 5.1365 10.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5181 -166.6432 -154.1642 19.5989 -11.0216 -0.9049

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