GENERAL INFO

Title: Ethiofencarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388479
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: -1031.86842998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 0.1723 2.8540 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8811 -95.7104 -99.9258 -4.3426 -8.8360 0.2713

JOB |

Energies

Energy Value Units
SCF Done: -1031.86842998 Eh
Zero-point correction 0.244714 Eh
Thermal correction to Energy 0.260707 Eh
Thermal correction to Enthalpy 0.261651 Eh
Thermal correction to Gibbs Free Energy 0.199804 Eh
Sum of electronic and zero-point Energies -1031.623716 Eh
Sum of electronic and thermal Energies -1031.607723 Eh
Sum of electronic and thermal Enthalpies -1031.606779 Eh
Sum of electronic and thermal Free Energies -1031.668626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4301 0.1723 2.8540 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8811 -95.7104 -99.9258 -4.3426 -8.8360 0.2713

JOB |

Energies

Energy Value Units
SCF Done: -1031.86842998 Eh

Energy Value Units
HF -1031.86843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 0.1723 2.8540 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8811 -95.7104 -99.9258 -4.3426 -8.8360 0.2713

JOB |

Energies

Energy Value Units
SCF Done: -1031.86842998 Eh

Energy Value Units
HF -1031.86843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 0.1723 2.8540 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8811 -95.7104 -99.9258 -4.3426 -8.8360 0.2713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.91755437 Eh

Energy Value Units
HF -1031.9175544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 0.1984 2.9416 2.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1365 -95.6544 -99.5137 -4.1139 -8.9758 0.1286

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