GENERAL INFO

Title: oryzalin_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378803
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: -1536.80675462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2269 -0.9764 5.1073 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7519 -173.8503 -141.6749 -4.1594 21.9929 -10.4198

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Energies

Energy Value Units
SCF Done: -1536.80675462 Eh
Zero-point correction 0.317568 Eh
Thermal correction to Energy 0.341153 Eh
Thermal correction to Enthalpy 0.342097 Eh
Thermal correction to Gibbs Free Energy 0.263539 Eh
Sum of electronic and zero-point Energies -1536.489186 Eh
Sum of electronic and thermal Energies -1536.465602 Eh
Sum of electronic and thermal Enthalpies -1536.464658 Eh
Sum of electronic and thermal Free Energies -1536.543216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2269 -0.9764 5.1073 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7519 -173.8503 -141.6749 -4.1594 21.9929 -10.4198

JOB |

Energies

Energy Value Units
SCF Done: -1536.80675462 Eh

Energy Value Units
HF -1536.8067546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2269 -0.9764 5.1073 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7519 -173.8503 -141.6749 -4.1594 21.9929 -10.4198

JOB |

Energies

Energy Value Units
SCF Done: -1536.80675462 Eh

Energy Value Units
HF -1536.8067546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2269 -0.9764 5.1073 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7519 -173.8503 -141.6749 -4.1594 21.9929 -10.4198

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1536.93570775 Eh

Energy Value Units
HF -1536.9357078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9726 -0.9587 5.0017 7.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3447 -172.3789 -140.7006 -4.0969 21.6480 -10.2357

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