GENERAL INFO

Title: Azamethiphos_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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: -2034.79293972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 3.0209 -0.0120 5.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7715 -149.0599 -120.8340 -12.2644 -2.8618 -2.3337

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Energies

Energy Value Units
SCF Done: -2034.79293972 Eh
Zero-point correction 0.199796 Eh
Thermal correction to Energy 0.219019 Eh
Thermal correction to Enthalpy 0.219963 Eh
Thermal correction to Gibbs Free Energy 0.150248 Eh
Sum of electronic and zero-point Energies -2034.593144 Eh
Sum of electronic and thermal Energies -2034.573920 Eh
Sum of electronic and thermal Enthalpies -2034.572976 Eh
Sum of electronic and thermal Free Energies -2034.642692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 3.0209 -0.0120 5.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7715 -149.0599 -120.8340 -12.2644 -2.8618 -2.3337

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293972 Eh

Energy Value Units
HF -2034.7929397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 3.0209 -0.0120 5.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7715 -149.0599 -120.8340 -12.2644 -2.8618 -2.3337

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293972 Eh

Energy Value Units
HF -2034.7929397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 3.0209 -0.0120 5.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7715 -149.0599 -120.8340 -12.2644 -2.8618 -2.3337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89981584 Eh

Energy Value Units
HF -2034.8998158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4485 3.1319 0.1148 5.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2995 -147.9491 -120.1927 -11.9765 -3.1743 -2.4931

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