GENERAL INFO

Title: pyributicarb_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431949
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

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Energies

Energy Value Units
SCF Done: -1357.65589743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0871 3.6991 0.4577 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417

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Energies

Energy Value Units
SCF Done: -1357.65589743 Eh
Zero-point correction 0.369521 Eh
Thermal correction to Energy 0.392167 Eh
Thermal correction to Enthalpy 0.393111 Eh
Thermal correction to Gibbs Free Energy 0.316598 Eh
Sum of electronic and zero-point Energies -1357.286377 Eh
Sum of electronic and thermal Energies -1357.263730 Eh
Sum of electronic and thermal Enthalpies -1357.262786 Eh
Sum of electronic and thermal Free Energies -1357.339300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0871 3.6991 0.4577 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417

JOB |

Energies

Energy Value Units
SCF Done: -1357.65589743 Eh

Energy Value Units
HF -1357.6558974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0871 3.6991 0.4577 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417

JOB |

Energies

Energy Value Units
SCF Done: -1357.65589743 Eh

Energy Value Units
HF -1357.6558974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0871 3.6991 0.4577 4.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.72808995 Eh

Energy Value Units
HF -1357.7280899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1028 3.7838 0.4789 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1106 -157.7542 -141.1820 -9.3824 0.5237 -4.2792

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