GENERAL INFO

Title: pyributicarb_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379714
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: -1357.65577155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 3.8903 0.7332 4.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8720 -158.4159 -141.6773 8.6532 -0.4570 -5.7902

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Energies

Energy Value Units
SCF Done: -1357.65577155 Eh
Zero-point correction 0.369612 Eh
Thermal correction to Energy 0.392229 Eh
Thermal correction to Enthalpy 0.393173 Eh
Thermal correction to Gibbs Free Energy 0.316987 Eh
Sum of electronic and zero-point Energies -1357.286159 Eh
Sum of electronic and thermal Energies -1357.263543 Eh
Sum of electronic and thermal Enthalpies -1357.262599 Eh
Sum of electronic and thermal Free Energies -1357.338785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 3.8903 0.7332 4.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8720 -158.4159 -141.6773 8.6532 -0.4570 -5.7902

JOB |

Energies

Energy Value Units
SCF Done: -1357.65577155 Eh

Energy Value Units
HF -1357.6557716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 3.8903 0.7332 4.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8720 -158.4159 -141.6773 8.6532 -0.4570 -5.7902

JOB |

Energies

Energy Value Units
SCF Done: -1357.65577155 Eh

Energy Value Units
HF -1357.6557716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 3.8903 0.7332 4.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8720 -158.4159 -141.6773 8.6532 -0.4570 -5.7902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.72794623 Eh

Energy Value Units
HF -1357.7279462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9313 3.9727 0.7580 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3599 -157.5941 -141.5959 8.1991 -0.6140 -5.6881

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