GENERAL INFO

Title: Pirimiphos-methyl_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387952
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: -1561.10416518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.4188 5.6675 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5708 -118.0694 -130.7937 -0.6923 -14.7026 -5.5755

JOB |

Energies

Energy Value Units
SCF Done: -1561.10416518 Eh
Zero-point correction 0.315820 Eh
Thermal correction to Energy 0.338597 Eh
Thermal correction to Enthalpy 0.339541 Eh
Thermal correction to Gibbs Free Energy 0.261365 Eh
Sum of electronic and zero-point Energies -1560.788345 Eh
Sum of electronic and thermal Energies -1560.765569 Eh
Sum of electronic and thermal Enthalpies -1560.764624 Eh
Sum of electronic and thermal Free Energies -1560.842800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.4188 5.6675 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5708 -118.0694 -130.7937 -0.6923 -14.7026 -5.5755

JOB |

Energies

Energy Value Units
SCF Done: -1561.10416518 Eh

Energy Value Units
HF -1561.1041652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.4188 5.6675 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5708 -118.0694 -130.7937 -0.6923 -14.7026 -5.5755

JOB |

Energies

Energy Value Units
SCF Done: -1561.10416518 Eh

Energy Value Units
HF -1561.1041652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.4188 5.6675 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5708 -118.0694 -130.7937 -0.6923 -14.7026 -5.5755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.20000811 Eh

Energy Value Units
HF -1561.2000081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 -1.3787 5.6834 5.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7017 -117.1889 -130.4558 -1.1914 -14.7996 -5.2370

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