GENERAL INFO

Title: Triazophos_CONF106_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387753
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: -1596.78010552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 2.6900 -2.3795 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3579 -119.8912 -144.2336 -5.7916 -14.3081 1.1902

JOB |

Energies

Energy Value Units
SCF Done: -1596.78010552 Eh
Zero-point correction 0.278826 Eh
Thermal correction to Energy 0.299162 Eh
Thermal correction to Enthalpy 0.300107 Eh
Thermal correction to Gibbs Free Energy 0.225904 Eh
Sum of electronic and zero-point Energies -1596.501280 Eh
Sum of electronic and thermal Energies -1596.480943 Eh
Sum of electronic and thermal Enthalpies -1596.479999 Eh
Sum of electronic and thermal Free Energies -1596.554201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 2.6900 -2.3795 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3579 -119.8912 -144.2336 -5.7916 -14.3081 1.1902

JOB |

Energies

Energy Value Units
SCF Done: -1596.78010552 Eh

Energy Value Units
HF -1596.7801055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 2.6900 -2.3795 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3579 -119.8912 -144.2336 -5.7916 -14.3081 1.1902

JOB |

Energies

Energy Value Units
SCF Done: -1596.78010552 Eh

Energy Value Units
HF -1596.7801055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 2.6900 -2.3795 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3579 -119.8912 -144.2336 -5.7916 -14.3081 1.1902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.87997019 Eh

Energy Value Units
HF -1596.8799702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 2.7224 -2.4950 3.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3375 -119.8177 -142.8511 -5.4005 -14.1832 1.4404

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