GENERAL INFO

Title: Pirimiphos-methyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387950
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: -1561.10562854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 2.5594 5.0725 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144

JOB |

Energies

Energy Value Units
SCF Done: -1561.10562854 Eh
Zero-point correction 0.315740 Eh
Thermal correction to Energy 0.338573 Eh
Thermal correction to Enthalpy 0.339517 Eh
Thermal correction to Gibbs Free Energy 0.261187 Eh
Sum of electronic and zero-point Energies -1560.789888 Eh
Sum of electronic and thermal Energies -1560.767056 Eh
Sum of electronic and thermal Enthalpies -1560.766112 Eh
Sum of electronic and thermal Free Energies -1560.844442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 2.5594 5.0725 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144

JOB |

Energies

Energy Value Units
SCF Done: -1561.10562854 Eh

Energy Value Units
HF -1561.1056285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 2.5594 5.0725 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144

JOB |

Energies

Energy Value Units
SCF Done: -1561.10562854 Eh

Energy Value Units
HF -1561.1056285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 2.5594 5.0725 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9224 -116.6207 -130.8933 16.8246 8.5320 -5.0144

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.20076759 Eh

Energy Value Units
HF -1561.2007676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 2.3780 5.1298 5.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2772 -116.1043 -130.5877 16.3870 8.8611 -4.9648

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