GENERAL INFO

Title: pyributicarb_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431944
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1357.64628441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3780 3.9426 0.3914 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2524 -159.7195 -140.7314 -10.7037 0.2384 -4.2344

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Energies

Energy Value Units
SCF Done: -1357.64628441 Eh
Zero-point correction 0.369434 Eh
Thermal correction to Energy 0.392092 Eh
Thermal correction to Enthalpy 0.393036 Eh
Thermal correction to Gibbs Free Energy 0.316611 Eh
Sum of electronic and zero-point Energies -1357.276850 Eh
Sum of electronic and thermal Energies -1357.254193 Eh
Sum of electronic and thermal Enthalpies -1357.253249 Eh
Sum of electronic and thermal Free Energies -1357.329673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3780 3.9426 0.3914 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2524 -159.7195 -140.7314 -10.7037 0.2384 -4.2344

JOB |

Energies

Energy Value Units
SCF Done: -1357.64628441 Eh

Energy Value Units
HF -1357.6462844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3780 3.9426 0.3914 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2524 -159.7195 -140.7314 -10.7037 0.2384 -4.2344

JOB |

Energies

Energy Value Units
SCF Done: -1357.64628441 Eh

Energy Value Units
HF -1357.6462844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3780 3.9426 0.3914 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2524 -159.7195 -140.7314 -10.7037 0.2384 -4.2344

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.71812625 Eh

Energy Value Units
HF -1357.7181262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4000 4.0364 0.4187 5.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7340 -158.8934 -140.6490 -10.2211 0.3785 -4.1859

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