GENERAL INFO

Title: metazosulfuron_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431167
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: -2351.08780297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 5.8947 -1.6223 7.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780297 Eh
Zero-point correction 0.358757 Eh
Thermal correction to Energy 0.388634 Eh
Thermal correction to Enthalpy 0.389578 Eh
Thermal correction to Gibbs Free Energy 0.296065 Eh
Sum of electronic and zero-point Energies -2350.729046 Eh
Sum of electronic and thermal Energies -2350.699169 Eh
Sum of electronic and thermal Enthalpies -2350.698225 Eh
Sum of electronic and thermal Free Energies -2350.791737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 5.8947 -1.6223 7.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7920 -172.7829 -196.0286 10.4143 11.0355 10.0824

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780297 Eh

Energy Value Units
HF -2351.087803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 5.8947 -1.6223 7.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780297 Eh

Energy Value Units
HF -2351.087803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 5.8947 -1.6223 7.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25267544 Eh

Energy Value Units
HF -2351.2526754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3840 5.8318 -1.4250 7.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8421 -172.1687 -194.9994 9.7081 10.8587 9.9609

Report data Creative Commons License
This HTML file Creative Commons License