GENERAL INFO

Title: metazosulfuron_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431170
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: -2351.08780311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 5.8974 -1.6235 7.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8073 -172.7959 -196.0141 10.4065 11.0355 10.0917

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Energies

Energy Value Units
SCF Done: -2351.08780311 Eh
Zero-point correction 0.358757 Eh
Thermal correction to Energy 0.388635 Eh
Thermal correction to Enthalpy 0.389579 Eh
Thermal correction to Gibbs Free Energy 0.296052 Eh
Sum of electronic and zero-point Energies -2350.729046 Eh
Sum of electronic and thermal Energies -2350.699168 Eh
Sum of electronic and thermal Enthalpies -2350.698224 Eh
Sum of electronic and thermal Free Energies -2350.791751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 5.8974 -1.6235 7.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8073 -172.7959 -196.0141 10.4065 11.0355 10.0917

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780311 Eh

Energy Value Units
HF -2351.0878031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 5.8974 -1.6235 7.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8073 -172.7959 -196.0141 10.4065 11.0355 10.0917

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780311 Eh

Energy Value Units
HF -2351.0878031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 5.8974 -1.6235 7.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8073 -172.7959 -196.0141 10.4065 11.0355 10.0917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25267859 Eh

Energy Value Units
HF -2351.2526786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3852 5.8344 -1.4261 7.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8577 -172.1812 -194.9850 9.7003 10.8586 9.9697

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