GENERAL INFO

Title: butamifos_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378876
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: -1658.33189626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 -0.9974 -0.0280 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7909 -161.1583 -137.2390 -1.8174 -0.4586 5.3665

JOB |

Energies

Energy Value Units
SCF Done: -1658.33189626 Eh
Zero-point correction 0.336949 Eh
Thermal correction to Energy 0.360165 Eh
Thermal correction to Enthalpy 0.361109 Eh
Thermal correction to Gibbs Free Energy 0.282027 Eh
Sum of electronic and zero-point Energies -1657.994947 Eh
Sum of electronic and thermal Energies -1657.971731 Eh
Sum of electronic and thermal Enthalpies -1657.970787 Eh
Sum of electronic and thermal Free Energies -1658.049869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 -0.9974 -0.0280 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7909 -161.1583 -137.2390 -1.8174 -0.4586 5.3665

JOB |

Energies

Energy Value Units
SCF Done: -1658.33189626 Eh

Energy Value Units
HF -1658.3318963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 -0.9974 -0.0280 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7909 -161.1583 -137.2390 -1.8174 -0.4586 5.3665

JOB |

Energies

Energy Value Units
SCF Done: -1658.33189626 Eh

Energy Value Units
HF -1658.3318963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 -0.9974 -0.0280 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7909 -161.1583 -137.2390 -1.8174 -0.4586 5.3665

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.42749782 Eh

Energy Value Units
HF -1658.4274978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6507 -0.8385 -0.1625 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0503 -160.7492 -136.4797 -1.5801 -0.5468 5.3971

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