GENERAL INFO

Title: pyributicarb_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431951
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22N2O2S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 4.0026 -0.9007 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463506 Eh
Zero-point correction 0.369168 Eh
Thermal correction to Energy 0.392075 Eh
Thermal correction to Enthalpy 0.393019 Eh
Thermal correction to Gibbs Free Energy 0.314379 Eh
Sum of electronic and zero-point Energies -1357.285467 Eh
Sum of electronic and thermal Energies -1357.262560 Eh
Sum of electronic and thermal Enthalpies -1357.261616 Eh
Sum of electronic and thermal Free Energies -1357.340256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 4.0026 -0.9007 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463506 Eh

Energy Value Units
HF -1357.6546351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 4.0026 -0.9007 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463506 Eh

Energy Value Units
HF -1357.6546351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 4.0026 -0.9007 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8597 -152.3858 -137.0335 9.4885 1.7095 -6.1317

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.72689123 Eh

Energy Value Units
HF -1357.7268912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7099 4.0620 -0.8561 4.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3430 -152.0654 -137.1020 8.8063 1.4428 -5.9289

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