GENERAL INFO

Title: imazosulfuron_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227484
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: -2104.76461650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 -5.1471 0.5626 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1308 -159.8120 -182.9933 8.7736 0.0116 0.3012

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Energies

Energy Value Units
SCF Done: -2104.76461650 Eh
Zero-point correction 0.283060 Eh
Thermal correction to Energy 0.307395 Eh
Thermal correction to Enthalpy 0.308339 Eh
Thermal correction to Gibbs Free Energy 0.226130 Eh
Sum of electronic and zero-point Energies -2104.481557 Eh
Sum of electronic and thermal Energies -2104.457221 Eh
Sum of electronic and thermal Enthalpies -2104.456277 Eh
Sum of electronic and thermal Free Energies -2104.538487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 -5.1471 0.5626 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1308 -159.8120 -182.9933 8.7736 0.0116 0.3012

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461650 Eh

Energy Value Units
HF -2104.7646165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 -5.1471 0.5626 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1308 -159.8120 -182.9933 8.7736 0.0116 0.3012

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461650 Eh

Energy Value Units
HF -2104.7646165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 -5.1471 0.5626 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1308 -159.8120 -182.9933 8.7736 0.0116 0.3012

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2104.91429216 Eh

Energy Value Units
HF -2104.9142922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8906 -4.9301 0.5387 5.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6547 -158.8796 -181.7424 8.8851 0.2582 0.2935

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