GENERAL INFO

Title: pyributicarb_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379709
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

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 4.6105 0.2443 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246

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Energies

Energy Value Units
SCF Done: -1357.64626574 Eh
Zero-point correction 0.369447 Eh
Thermal correction to Energy 0.392061 Eh
Thermal correction to Enthalpy 0.393005 Eh
Thermal correction to Gibbs Free Energy 0.317115 Eh
Sum of electronic and zero-point Energies -1357.276819 Eh
Sum of electronic and thermal Energies -1357.254205 Eh
Sum of electronic and thermal Enthalpies -1357.253260 Eh
Sum of electronic and thermal Free Energies -1357.329151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 4.6105 0.2443 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626574 Eh

Energy Value Units
HF -1357.6462657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 4.6105 0.2443 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626574 Eh

Energy Value Units
HF -1357.6462657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 4.6105 0.2443 5.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5206 -161.9423 -140.4652 8.1006 0.1820 -3.8246

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.71809591 Eh

Energy Value Units
HF -1357.7180959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1904 4.6874 0.2773 5.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0203 -161.0758 -140.3971 7.7305 0.0189 -3.7968

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