GENERAL INFO

Title: imazosulfuron_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClN6O5S
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

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Energies

Energy Value Units
SCF Done: -2104.76461689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -5.1506 0.5637 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1506 -159.8030 -182.9941 8.7878 0.0113 0.2940

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Energies

Energy Value Units
SCF Done: -2104.76461689 Eh
Zero-point correction 0.283059 Eh
Thermal correction to Energy 0.307395 Eh
Thermal correction to Enthalpy 0.308339 Eh
Thermal correction to Gibbs Free Energy 0.226099 Eh
Sum of electronic and zero-point Energies -2104.481558 Eh
Sum of electronic and thermal Energies -2104.457222 Eh
Sum of electronic and thermal Enthalpies -2104.456278 Eh
Sum of electronic and thermal Free Energies -2104.538518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -5.1506 0.5637 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1507 -159.8030 -182.9942 8.7878 0.0113 0.2940

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461689 Eh

Energy Value Units
HF -2104.7646169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -5.1506 0.5637 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1506 -159.8030 -182.9941 8.7878 0.0113 0.2940

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461689 Eh

Energy Value Units
HF -2104.7646169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 -5.1506 0.5637 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1506 -159.8030 -182.9941 8.7878 0.0113 0.2940

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2104.91429160 Eh

Energy Value Units
HF -2104.9142916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8922 -4.9336 0.5398 5.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6737 -158.8709 -181.7433 8.8994 0.2580 0.2860

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