GENERAL INFO

Title: metazosulfuron_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431168
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2632 5.8947 -1.6218 7.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7769 -172.7836 -196.0351 10.4173 11.0384 10.0809

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Energies

Energy Value Units
SCF Done: -2351.08780284 Eh
Zero-point correction 0.358753 Eh
Thermal correction to Energy 0.388633 Eh
Thermal correction to Enthalpy 0.389577 Eh
Thermal correction to Gibbs Free Energy 0.296050 Eh
Sum of electronic and zero-point Energies -2350.729050 Eh
Sum of electronic and thermal Energies -2350.699170 Eh
Sum of electronic and thermal Enthalpies -2350.698226 Eh
Sum of electronic and thermal Free Energies -2350.791753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2632 5.8947 -1.6218 7.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7769 -172.7836 -196.0351 10.4173 11.0384 10.0809

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780284 Eh

Energy Value Units
HF -2351.0878028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2632 5.8947 -1.6218 7.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7769 -172.7836 -196.0351 10.4173 11.0384 10.0809

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780284 Eh

Energy Value Units
HF -2351.0878028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2632 5.8947 -1.6218 7.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7769 -172.7836 -196.0351 10.4173 11.0384 10.0809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2351.25267484 Eh

Energy Value Units
HF -2351.2526748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3821 5.8318 -1.4245 7.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8275 -172.1693 -195.0057 9.7108 10.8616 9.9592

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