GENERAL INFO

Title: oryzalin_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378806
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: -1536.80561917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9015 -0.7596 -5.0350 7.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8825 -170.6214 -144.0769 -7.9582 -20.4339 13.0692

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Energies

Energy Value Units
SCF Done: -1536.80561917 Eh
Zero-point correction 0.317316 Eh
Thermal correction to Energy 0.340907 Eh
Thermal correction to Enthalpy 0.341851 Eh
Thermal correction to Gibbs Free Energy 0.263206 Eh
Sum of electronic and zero-point Energies -1536.488303 Eh
Sum of electronic and thermal Energies -1536.464712 Eh
Sum of electronic and thermal Enthalpies -1536.463768 Eh
Sum of electronic and thermal Free Energies -1536.542413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9015 -0.7596 -5.0350 7.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8825 -170.6214 -144.0769 -7.9582 -20.4339 13.0692

JOB |

Energies

Energy Value Units
SCF Done: -1536.80561917 Eh

Energy Value Units
HF -1536.8056192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9015 -0.7596 -5.0350 7.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8825 -170.6214 -144.0769 -7.9582 -20.4339 13.0692

JOB |

Energies

Energy Value Units
SCF Done: -1536.80561917 Eh

Energy Value Units
HF -1536.8056192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9015 -0.7596 -5.0350 7.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8825 -170.6214 -144.0769 -7.9582 -20.4339 13.0692

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1536.93435308 Eh

Energy Value Units
HF -1536.9343531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6484 -0.7660 -4.9173 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5833 -169.1183 -143.0725 -7.9333 -20.1088 12.8796

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