GENERAL INFO

Title: chlorsulfuron_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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: -1897.93598631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 -2.3121 5.6018 6.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3905 -150.4559 -151.1473 0.0108 -21.2930 -4.3754

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Energies

Energy Value Units
SCF Done: -1897.93598631 Eh
Zero-point correction 0.249418 Eh
Thermal correction to Energy 0.270718 Eh
Thermal correction to Enthalpy 0.271663 Eh
Thermal correction to Gibbs Free Energy 0.197417 Eh
Sum of electronic and zero-point Energies -1897.686568 Eh
Sum of electronic and thermal Energies -1897.665268 Eh
Sum of electronic and thermal Enthalpies -1897.664324 Eh
Sum of electronic and thermal Free Energies -1897.738570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 -2.3121 5.6018 6.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3905 -150.4559 -151.1473 0.0108 -21.2930 -4.3754

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598631 Eh

Energy Value Units
HF -1897.9359863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 -2.3121 5.6018 6.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3905 -150.4559 -151.1473 0.0108 -21.2930 -4.3754

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598631 Eh

Energy Value Units
HF -1897.9359863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 -2.3121 5.6018 6.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3905 -150.4559 -151.1473 0.0108 -21.2930 -4.3754

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1898.06741252 Eh

Energy Value Units
HF -1898.0674125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3896 -2.1269 5.4479 5.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6279 -149.1369 -150.2114 0.1890 -20.6800 -4.2314

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