GENERAL INFO

Title: Ethiofencarb_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388475
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.86865828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 1.6314 2.7774 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5755 -105.7635 -96.7168 13.4819 5.4276 -3.6969

JOB |

Energies

Energy Value Units
SCF Done: -1031.86865828 Eh
Zero-point correction 0.245246 Eh
Thermal correction to Energy 0.261020 Eh
Thermal correction to Enthalpy 0.261964 Eh
Thermal correction to Gibbs Free Energy 0.200906 Eh
Sum of electronic and zero-point Energies -1031.623412 Eh
Sum of electronic and thermal Energies -1031.607638 Eh
Sum of electronic and thermal Enthalpies -1031.606694 Eh
Sum of electronic and thermal Free Energies -1031.667752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 1.6314 2.7774 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5755 -105.7635 -96.7168 13.4819 5.4276 -3.6969

JOB |

Energies

Energy Value Units
SCF Done: -1031.86865828 Eh

Energy Value Units
HF -1031.8686583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 1.6314 2.7774 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5755 -105.7635 -96.7168 13.4819 5.4276 -3.6969

JOB |

Energies

Energy Value Units
SCF Done: -1031.86865828 Eh

Energy Value Units
HF -1031.8686583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 1.6314 2.7774 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5755 -105.7635 -96.7168 13.4819 5.4276 -3.6969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.91770442 Eh

Energy Value Units
HF -1031.9177044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1978 1.7266 2.8420 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8323 -105.5530 -96.4256 13.2807 5.5158 -3.5908

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