GENERAL INFO

Title: Triazophos_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387758
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
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: -1596.78793338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 0.6086 -1.5863 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2991 -124.5570 -141.2280 1.4097 -0.1908 1.1029

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Energies

Energy Value Units
SCF Done: -1596.78793338 Eh
Zero-point correction 0.279324 Eh
Thermal correction to Energy 0.299730 Eh
Thermal correction to Enthalpy 0.300674 Eh
Thermal correction to Gibbs Free Energy 0.226057 Eh
Sum of electronic and zero-point Energies -1596.508609 Eh
Sum of electronic and thermal Energies -1596.488203 Eh
Sum of electronic and thermal Enthalpies -1596.487259 Eh
Sum of electronic and thermal Free Energies -1596.561877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 0.6086 -1.5863 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2991 -124.5570 -141.2280 1.4097 -0.1908 1.1029

JOB |

Energies

Energy Value Units
SCF Done: -1596.78793338 Eh

Energy Value Units
HF -1596.7879334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 0.6086 -1.5863 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2991 -124.5570 -141.2280 1.4097 -0.1908 1.1029

JOB |

Energies

Energy Value Units
SCF Done: -1596.78793338 Eh

Energy Value Units
HF -1596.7879334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1681 0.6086 -1.5863 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2991 -124.5570 -141.2280 1.4097 -0.1908 1.1029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.88724807 Eh

Energy Value Units
HF -1596.8872481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8981 0.5962 -1.8182 5.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2642 -124.2121 -140.4396 1.2244 0.4955 0.8604

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