GENERAL INFO

Title: Diafenthiuron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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: -1479.07801071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 -1.2386 -3.3169 7.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0704 -167.5043 -171.1043 10.2489 -19.2894 6.2418

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Energies

Energy Value Units
SCF Done: -1479.07801071 Eh
Zero-point correction 0.505191 Eh
Thermal correction to Energy 0.533457 Eh
Thermal correction to Enthalpy 0.534401 Eh
Thermal correction to Gibbs Free Energy 0.444194 Eh
Sum of electronic and zero-point Energies -1478.572820 Eh
Sum of electronic and thermal Energies -1478.544554 Eh
Sum of electronic and thermal Enthalpies -1478.543609 Eh
Sum of electronic and thermal Free Energies -1478.633816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 -1.2386 -3.3169 7.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0704 -167.5043 -171.1043 10.2489 -19.2894 6.2418

JOB |

Energies

Energy Value Units
SCF Done: -1479.07801071 Eh

Energy Value Units
HF -1479.0780107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 -1.2386 -3.3169 7.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0704 -167.5043 -171.1043 10.2489 -19.2894 6.2418

JOB |

Energies

Energy Value Units
SCF Done: -1479.07801071 Eh

Energy Value Units
HF -1479.0780107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 -1.2386 -3.3169 7.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0704 -167.5043 -171.1043 10.2489 -19.2894 6.2418

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1479.15468180 Eh

Energy Value Units
HF -1479.1546818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5700 -1.1112 -3.2562 7.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7746 -167.3352 -170.8983 9.6984 -18.9762 6.1168

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