GENERAL INFO

Title: Triazophos_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387749
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1596.78122305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 -1.2487 -5.1282 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5749 -119.8207 -139.4256 10.1550 14.5102 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1596.78122305 Eh
Zero-point correction 0.278796 Eh
Thermal correction to Energy 0.299230 Eh
Thermal correction to Enthalpy 0.300174 Eh
Thermal correction to Gibbs Free Energy 0.225231 Eh
Sum of electronic and zero-point Energies -1596.502428 Eh
Sum of electronic and thermal Energies -1596.481993 Eh
Sum of electronic and thermal Enthalpies -1596.481049 Eh
Sum of electronic and thermal Free Energies -1596.555992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 -1.2487 -5.1282 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5749 -119.8207 -139.4256 10.1550 14.5102 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1596.78122305 Eh

Energy Value Units
HF -1596.781223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 -1.2488 -5.1282 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5749 -119.8207 -139.4256 10.1550 14.5102 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1596.78122305 Eh

Energy Value Units
HF -1596.781223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 -1.2488 -5.1282 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5749 -119.8207 -139.4256 10.1550 14.5102 -0.0890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.88055042 Eh

Energy Value Units
HF -1596.8805504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 -1.1721 -5.1451 6.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2625 -119.4457 -138.7643 9.7570 14.3569 0.0644

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