GENERAL INFO

Title: chlorsulfuron_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431506
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: -1897.93528164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5160 -5.1428 5.3875 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6430 -144.0824 -152.1916 -2.0555 23.6992 -3.5304

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Energies

Energy Value Units
SCF Done: -1897.93528164 Eh
Zero-point correction 0.249161 Eh
Thermal correction to Energy 0.270591 Eh
Thermal correction to Enthalpy 0.271535 Eh
Thermal correction to Gibbs Free Energy 0.196549 Eh
Sum of electronic and zero-point Energies -1897.686121 Eh
Sum of electronic and thermal Energies -1897.664691 Eh
Sum of electronic and thermal Enthalpies -1897.663746 Eh
Sum of electronic and thermal Free Energies -1897.738733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5160 -5.1428 5.3875 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6430 -144.0824 -152.1916 -2.0556 23.6992 -3.5304

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Energies

Energy Value Units
SCF Done: -1897.93528164 Eh

Energy Value Units
HF -1897.9352816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5160 -5.1428 5.3875 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6430 -144.0824 -152.1916 -2.0555 23.6992 -3.5304

JOB |

Energies

Energy Value Units
SCF Done: -1897.93528164 Eh

Energy Value Units
HF -1897.9352816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5160 -5.1428 5.3875 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6430 -144.0824 -152.1916 -2.0555 23.6992 -3.5304

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1898.06660471 Eh

Energy Value Units
HF -1898.0666047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6488 -4.8989 5.2530 7.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4541 -143.1822 -151.2062 -1.9941 22.9329 -3.4352

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