GENERAL INFO

Title: butamifos_CONF333_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378878
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: -1658.32948378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.7660 -2.9612 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3565 -133.5119 -155.9603 17.0516 -11.8038 1.5766

JOB |

Energies

Energy Value Units
SCF Done: -1658.32948378 Eh
Zero-point correction 0.337339 Eh
Thermal correction to Energy 0.361359 Eh
Thermal correction to Enthalpy 0.362304 Eh
Thermal correction to Gibbs Free Energy 0.280842 Eh
Sum of electronic and zero-point Energies -1657.992144 Eh
Sum of electronic and thermal Energies -1657.968124 Eh
Sum of electronic and thermal Enthalpies -1657.967180 Eh
Sum of electronic and thermal Free Energies -1658.048642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.7660 -2.9612 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3565 -133.5119 -155.9603 17.0516 -11.8038 1.5766

JOB |

Energies

Energy Value Units
SCF Done: -1658.32948378 Eh

Energy Value Units
HF -1658.3294838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.7660 -2.9612 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3565 -133.5119 -155.9603 17.0516 -11.8038 1.5766

JOB |

Energies

Energy Value Units
SCF Done: -1658.32948378 Eh

Energy Value Units
HF -1658.3294838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.7660 -2.9612 9.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3565 -133.5119 -155.9603 17.0516 -11.8038 1.5766

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.42510171 Eh

Energy Value Units
HF -1658.4251017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1963 -8.5689 -3.0833 9.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9174 -133.1553 -155.2761 16.7677 -11.5812 1.4801

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