GENERAL INFO

Title: Pirimiphos-methyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387951
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: -1561.10480509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -1.0083 6.2227 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1738 -119.2772 -130.6194 1.0081 15.4716 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -1561.10480509 Eh
Zero-point correction 0.316173 Eh
Thermal correction to Energy 0.338743 Eh
Thermal correction to Enthalpy 0.339687 Eh
Thermal correction to Gibbs Free Energy 0.262861 Eh
Sum of electronic and zero-point Energies -1560.788632 Eh
Sum of electronic and thermal Energies -1560.766063 Eh
Sum of electronic and thermal Enthalpies -1560.765118 Eh
Sum of electronic and thermal Free Energies -1560.841944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -1.0083 6.2227 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1738 -119.2772 -130.6194 1.0081 15.4716 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -1561.10480509 Eh

Energy Value Units
HF -1561.1048051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -1.0083 6.2227 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1738 -119.2772 -130.6194 1.0081 15.4716 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -1561.10480509 Eh

Energy Value Units
HF -1561.1048051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -1.0083 6.2227 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1738 -119.2772 -130.6194 1.0081 15.4716 -2.0637

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.20045240 Eh

Energy Value Units
HF -1561.2004524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9028 -0.9544 6.2022 6.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3385 -118.3502 -130.3007 1.5409 15.5567 -1.8490

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