GENERAL INFO

Title: nicosulfuron_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431125
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: -1760.94557576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 6.0165 -7.5592 9.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018

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Energies

Energy Value Units
SCF Done: -1760.94557576 Eh
Zero-point correction 0.346258 Eh
Thermal correction to Energy 0.373583 Eh
Thermal correction to Enthalpy 0.374527 Eh
Thermal correction to Gibbs Free Energy 0.287141 Eh
Sum of electronic and zero-point Energies -1760.599317 Eh
Sum of electronic and thermal Energies -1760.571993 Eh
Sum of electronic and thermal Enthalpies -1760.571048 Eh
Sum of electronic and thermal Free Energies -1760.658435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 6.0165 -7.5592 9.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018

JOB |

Energies

Energy Value Units
SCF Done: -1760.94557576 Eh

Energy Value Units
HF -1760.9455758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 6.0165 -7.5592 9.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018

JOB |

Energies

Energy Value Units
SCF Done: -1760.94557576 Eh

Energy Value Units
HF -1760.9455758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 6.0165 -7.5592 9.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.09288431 Eh

Energy Value Units
HF -1761.0928843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3038 6.1104 -7.3139 9.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5595 -163.5683 -173.7965 23.9715 -23.3479 16.1588

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