GENERAL INFO

Title: chlorsulfuron_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431505
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: -1897.93528891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -4.9036 5.6012 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8400 -144.3158 -151.9072 -1.1621 24.0310 -3.8592

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Energies

Energy Value Units
SCF Done: -1897.93528891 Eh
Zero-point correction 0.249055 Eh
Thermal correction to Energy 0.270592 Eh
Thermal correction to Enthalpy 0.271537 Eh
Thermal correction to Gibbs Free Energy 0.195543 Eh
Sum of electronic and zero-point Energies -1897.686234 Eh
Sum of electronic and thermal Energies -1897.664696 Eh
Sum of electronic and thermal Enthalpies -1897.663752 Eh
Sum of electronic and thermal Free Energies -1897.739746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -4.9036 5.6012 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8400 -144.3158 -151.9072 -1.1621 24.0310 -3.8592

JOB |

Energies

Energy Value Units
SCF Done: -1897.93528891 Eh

Energy Value Units
HF -1897.9352889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -4.9036 5.6012 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8400 -144.3158 -151.9072 -1.1621 24.0310 -3.8592

JOB |

Energies

Energy Value Units
SCF Done: -1897.93528891 Eh

Energy Value Units
HF -1897.9352889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -4.9036 5.6012 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8400 -144.3158 -151.9072 -1.1621 24.0310 -3.8592

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1898.06663513 Eh

Energy Value Units
HF -1898.0666351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6729 -4.6663 5.4571 7.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6475 -143.4115 -150.9284 -1.1264 23.2529 -3.7617

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