GENERAL INFO

Title: metazosulfuron_CONF422_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227419
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: -2351.08885741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 5.5584 -1.2832 7.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6961 -172.5983 -196.8045 -11.4527 -9.5788 10.6109

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Energies

Energy Value Units
SCF Done: -2351.08885741 Eh
Zero-point correction 0.358903 Eh
Thermal correction to Energy 0.388681 Eh
Thermal correction to Enthalpy 0.389625 Eh
Thermal correction to Gibbs Free Energy 0.296791 Eh
Sum of electronic and zero-point Energies -2350.729954 Eh
Sum of electronic and thermal Energies -2350.700177 Eh
Sum of electronic and thermal Enthalpies -2350.699233 Eh
Sum of electronic and thermal Free Energies -2350.792066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 5.5584 -1.2832 7.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6961 -172.5983 -196.8045 -11.4527 -9.5788 10.6109

JOB |

Energies

Energy Value Units
SCF Done: -2351.08885741 Eh

Energy Value Units
HF -2351.0888574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 5.5584 -1.2832 7.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6961 -172.5983 -196.8045 -11.4527 -9.5788 10.6109

JOB |

Energies

Energy Value Units
SCF Done: -2351.08885741 Eh

Energy Value Units
HF -2351.0888574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 5.5584 -1.2832 7.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6961 -172.5983 -196.8045 -11.4527 -9.5788 10.6109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25373007 Eh

Energy Value Units
HF -2351.2537301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4137 5.5225 -1.1341 7.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7769 -171.9405 -195.7962 -10.7123 -9.4893 10.3429

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