GENERAL INFO

Title: butamifos_CONF199_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378880
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21N2O4PS
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: -1658.33283748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.6666 -0.2282 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1584 -158.9377 -140.7979 -1.2406 0.1669 9.7010

JOB |

Energies

Energy Value Units
SCF Done: -1658.33283748 Eh
Zero-point correction 0.337506 Eh
Thermal correction to Energy 0.361308 Eh
Thermal correction to Enthalpy 0.362252 Eh
Thermal correction to Gibbs Free Energy 0.282798 Eh
Sum of electronic and zero-point Energies -1657.995332 Eh
Sum of electronic and thermal Energies -1657.971530 Eh
Sum of electronic and thermal Enthalpies -1657.970586 Eh
Sum of electronic and thermal Free Energies -1658.050039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.6666 -0.2282 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1584 -158.9377 -140.7979 -1.2406 0.1669 9.7010

JOB |

Energies

Energy Value Units
SCF Done: -1658.33283748 Eh

Energy Value Units
HF -1658.3328375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.6666 -0.2281 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1584 -158.9377 -140.7979 -1.2406 0.1669 9.7010

JOB |

Energies

Energy Value Units
SCF Done: -1658.33283748 Eh

Energy Value Units
HF -1658.3328375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -0.6666 -0.2281 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1584 -158.9377 -140.7979 -1.2406 0.1669 9.7010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.42843201 Eh

Energy Value Units
HF -1658.428432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6178 -0.5497 -0.3595 1.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5634 -158.5145 -140.0179 -1.0917 0.0411 9.8101

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