GENERAL INFO

Title: Triazophos_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387756
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: -1596.78756159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5758 2.4798 -5.9600 8.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005

JOB |

Energies

Energy Value Units
SCF Done: -1596.78756159 Eh
Zero-point correction 0.279307 Eh
Thermal correction to Energy 0.299647 Eh
Thermal correction to Enthalpy 0.300591 Eh
Thermal correction to Gibbs Free Energy 0.226436 Eh
Sum of electronic and zero-point Energies -1596.508254 Eh
Sum of electronic and thermal Energies -1596.487915 Eh
Sum of electronic and thermal Enthalpies -1596.486971 Eh
Sum of electronic and thermal Free Energies -1596.561126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5758 2.4798 -5.9600 8.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005

JOB |

Energies

Energy Value Units
SCF Done: -1596.78756159 Eh

Energy Value Units
HF -1596.7875616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5758 2.4798 -5.9600 8.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005

JOB |

Energies

Energy Value Units
SCF Done: -1596.78756159 Eh

Energy Value Units
HF -1596.7875616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5758 2.4798 -5.9600 8.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1404 -129.0070 -139.5104 3.7900 -12.6292 3.6005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.88700590 Eh

Energy Value Units
HF -1596.8870059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2562 2.3446 -5.9395 8.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5537 -128.5122 -138.9549 3.4938 -12.4494 3.3258

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