GENERAL INFO

Title: metazosulfuron_CONF456_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227414
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: -2351.08780294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 5.8963 -1.6225 7.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7895 -172.7867 -196.0198 10.4231 11.0399 10.0833

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780294 Eh
Zero-point correction 0.358756 Eh
Thermal correction to Energy 0.388634 Eh
Thermal correction to Enthalpy 0.389578 Eh
Thermal correction to Gibbs Free Energy 0.296060 Eh
Sum of electronic and zero-point Energies -2350.729047 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 -2350.791743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 5.8963 -1.6225 7.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7895 -172.7867 -196.0198 10.4231 11.0399 10.0833

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780294 Eh

Energy Value Units
HF -2351.0878029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 5.8963 -1.6225 7.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7895 -172.7867 -196.0198 10.4231 11.0399 10.0833

JOB |

Energies

Energy Value Units
SCF Done: -2351.08780294 Eh

Energy Value Units
HF -2351.0878029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 5.8963 -1.6225 7.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7895 -172.7867 -196.0198 10.4231 11.0399 10.0833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25268076 Eh

Energy Value Units
HF -2351.2526808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3847 5.8335 -1.4253 7.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8402 -172.1722 -194.9907 9.7163 10.8630 9.9616

Report data Creative Commons License
This HTML file Creative Commons License