GENERAL INFO

Title: Azinphos-ethyl_CONF359_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
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: -1994.98644901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1809 4.5844 1.8154 9.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3376 -151.7283 -139.0391 -8.6918 17.9106 0.9856

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644901 Eh
Zero-point correction 0.280908 Eh
Thermal correction to Energy 0.302563 Eh
Thermal correction to Enthalpy 0.303507 Eh
Thermal correction to Gibbs Free Energy 0.228708 Eh
Sum of electronic and zero-point Energies -1994.705541 Eh
Sum of electronic and thermal Energies -1994.683886 Eh
Sum of electronic and thermal Enthalpies -1994.682942 Eh
Sum of electronic and thermal Free Energies -1994.757741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1809 4.5844 1.8154 9.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3376 -151.7283 -139.0391 -8.6918 17.9106 0.9856

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644901 Eh

Energy Value Units
HF -1994.986449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1809 4.5844 1.8154 9.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3376 -151.7283 -139.0391 -8.6918 17.9106 0.9856

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644901 Eh

Energy Value Units
HF -1994.986449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1809 4.5844 1.8154 9.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3376 -151.7283 -139.0391 -8.6918 17.9106 0.9856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.08456193 Eh

Energy Value Units
HF -1995.0845619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0473 4.6601 1.6118 9.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8360 -151.0471 -138.4212 -8.5318 18.0670 1.0013

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