GENERAL INFO

Title: Pirimiphos-methyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387953
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H20N3O3PS
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: -1561.10561562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.1817 5.4663 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1480 -115.8556 -131.2512 15.7590 11.7506 -2.6496

JOB |

Energies

Energy Value Units
SCF Done: -1561.10561562 Eh
Zero-point correction 0.316325 Eh
Thermal correction to Energy 0.338849 Eh
Thermal correction to Enthalpy 0.339794 Eh
Thermal correction to Gibbs Free Energy 0.263054 Eh
Sum of electronic and zero-point Energies -1560.789290 Eh
Sum of electronic and thermal Energies -1560.766766 Eh
Sum of electronic and thermal Enthalpies -1560.765822 Eh
Sum of electronic and thermal Free Energies -1560.842562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.1817 5.4663 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1480 -115.8556 -131.2512 15.7590 11.7506 -2.6496

JOB |

Energies

Energy Value Units
SCF Done: -1561.10561562 Eh

Energy Value Units
HF -1561.1056156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.1817 5.4663 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1480 -115.8556 -131.2512 15.7590 11.7506 -2.6496

JOB |

Energies

Energy Value Units
SCF Done: -1561.10561562 Eh

Energy Value Units
HF -1561.1056156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.1817 5.4663 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1480 -115.8556 -131.2512 15.7590 11.7506 -2.6496

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.20060988 Eh

Energy Value Units
HF -1561.2006099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6816 1.9967 5.4988 6.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6298 -115.3452 -130.8328 15.2958 12.1182 -2.5794

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