GENERAL INFO

Title: pyributicarb_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252044
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: -1357.65463498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -4.0015 -0.9020 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8548 -152.3845 -137.0333 -9.4876 1.7144 6.1367

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Energies

Energy Value Units
SCF Done: -1357.65463498 Eh
Zero-point correction 0.369167 Eh
Thermal correction to Energy 0.392073 Eh
Thermal correction to Enthalpy 0.393017 Eh
Thermal correction to Gibbs Free Energy 0.314390 Eh
Sum of electronic and zero-point Energies -1357.285468 Eh
Sum of electronic and thermal Energies -1357.262562 Eh
Sum of electronic and thermal Enthalpies -1357.261618 Eh
Sum of electronic and thermal Free Energies -1357.340245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -4.0015 -0.9020 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8548 -152.3845 -137.0333 -9.4876 1.7144 6.1367

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463498 Eh

Energy Value Units
HF -1357.654635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -4.0014 -0.9020 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8548 -152.3845 -137.0333 -9.4876 1.7144 6.1367

JOB |

Energies

Energy Value Units
SCF Done: -1357.65463498 Eh

Energy Value Units
HF -1357.654635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 -4.0014 -0.9020 4.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8548 -152.3845 -137.0333 -9.4876 1.7144 6.1367

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.72689025 Eh

Energy Value Units
HF -1357.7268903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7120 -4.0608 -0.8573 4.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3384 -152.0638 -137.1019 -8.8056 1.4474 5.9338

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