GENERAL INFO

Title: oryzalin_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378804
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: -1536.80587834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1834 -0.1519 -4.5322 7.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3264 -173.8620 -138.3037 3.0927 19.6680 10.9103

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Energies

Energy Value Units
SCF Done: -1536.80587834 Eh
Zero-point correction 0.317511 Eh
Thermal correction to Energy 0.341038 Eh
Thermal correction to Enthalpy 0.341982 Eh
Thermal correction to Gibbs Free Energy 0.263694 Eh
Sum of electronic and zero-point Energies -1536.488367 Eh
Sum of electronic and thermal Energies -1536.464840 Eh
Sum of electronic and thermal Enthalpies -1536.463896 Eh
Sum of electronic and thermal Free Energies -1536.542184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1834 -0.1519 -4.5322 7.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3264 -173.8620 -138.3037 3.0927 19.6680 10.9103

JOB |

Energies

Energy Value Units
SCF Done: -1536.80587834 Eh

Energy Value Units
HF -1536.8058783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1834 -0.1519 -4.5322 7.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3264 -173.8620 -138.3037 3.0927 19.6680 10.9103

JOB |

Energies

Energy Value Units
SCF Done: -1536.80587834 Eh

Energy Value Units
HF -1536.8058783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1834 -0.1519 -4.5322 7.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3264 -173.8620 -138.3037 3.0927 19.6680 10.9103

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1536.93466399 Eh

Energy Value Units
HF -1536.934664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9218 -0.1380 -4.4539 7.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9808 -172.2999 -137.3941 3.1299 19.4646 10.7463

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