GENERAL INFO

Title: oryzalin_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378805
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18N4O6S
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: -1536.80714987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3845 0.0116 -4.9277 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1125 -175.1404 -139.8243 3.3733 21.3797 7.0376

JOB |

Energies

Energy Value Units
SCF Done: -1536.80714987 Eh
Zero-point correction 0.317953 Eh
Thermal correction to Energy 0.341326 Eh
Thermal correction to Enthalpy 0.342270 Eh
Thermal correction to Gibbs Free Energy 0.264782 Eh
Sum of electronic and zero-point Energies -1536.489197 Eh
Sum of electronic and thermal Energies -1536.465824 Eh
Sum of electronic and thermal Enthalpies -1536.464880 Eh
Sum of electronic and thermal Free Energies -1536.542368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3845 0.0116 -4.9277 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1125 -175.1404 -139.8243 3.3733 21.3797 7.0376

JOB |

Energies

Energy Value Units
SCF Done: -1536.80714987 Eh

Energy Value Units
HF -1536.8071499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3845 0.0116 -4.9277 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1125 -175.1404 -139.8243 3.3733 21.3797 7.0376

JOB |

Energies

Energy Value Units
SCF Done: -1536.80714987 Eh

Energy Value Units
HF -1536.8071499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3845 0.0116 -4.9277 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1125 -175.1404 -139.8243 3.3733 21.3797 7.0376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.93592689 Eh

Energy Value Units
HF -1536.9359269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1323 0.0108 -4.8234 7.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7025 -173.6143 -138.8622 3.4320 21.0992 6.9569

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