GENERAL INFO

Title: chlorsulfuron_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431507
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: -1897.93598703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -2.3067 5.6047 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3953 -150.4660 -151.1378 -0.0132 -21.2969 -4.3762

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Energies

Energy Value Units
SCF Done: -1897.93598703 Eh
Zero-point correction 0.249419 Eh
Thermal correction to Energy 0.270718 Eh
Thermal correction to Enthalpy 0.271663 Eh
Thermal correction to Gibbs Free Energy 0.197428 Eh
Sum of electronic and zero-point Energies -1897.686568 Eh
Sum of electronic and thermal Energies -1897.665269 Eh
Sum of electronic and thermal Enthalpies -1897.664324 Eh
Sum of electronic and thermal Free Energies -1897.738559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -2.3067 5.6047 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3953 -150.4660 -151.1378 -0.0132 -21.2969 -4.3762

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598703 Eh

Energy Value Units
HF -1897.935987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -2.3067 5.6047 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3953 -150.4660 -151.1378 -0.0132 -21.2969 -4.3762

JOB |

Energies

Energy Value Units
SCF Done: -1897.93598703 Eh

Energy Value Units
HF -1897.935987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -2.3067 5.6047 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3953 -150.4660 -151.1378 -0.0132 -21.2969 -4.3762

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1898.06741365 Eh

Energy Value Units
HF -1898.0674136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 -2.1216 5.4505 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6325 -149.1468 -150.2021 0.1657 -20.6838 -4.2324

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