GENERAL INFO

Title: pyridate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292269
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
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: -1856.58618873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6841 6.8171 1.0280 8.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3150 -170.9161 -164.6979 -14.1026 1.5287 1.8809

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Energies

Energy Value Units
SCF Done: -1856.58618873 Eh
Zero-point correction 0.388474 Eh
Thermal correction to Energy 0.413402 Eh
Thermal correction to Enthalpy 0.414346 Eh
Thermal correction to Gibbs Free Energy 0.331437 Eh
Sum of electronic and zero-point Energies -1856.197715 Eh
Sum of electronic and thermal Energies -1856.172787 Eh
Sum of electronic and thermal Enthalpies -1856.171843 Eh
Sum of electronic and thermal Free Energies -1856.254751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6841 6.8171 1.0280 8.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3150 -170.9161 -164.6979 -14.1026 1.5287 1.8809

JOB |

Energies

Energy Value Units
SCF Done: -1856.58618873 Eh

Energy Value Units
HF -1856.5861887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6841 6.8171 1.0280 8.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3150 -170.9161 -164.6979 -14.1026 1.5287 1.8809

JOB |

Energies

Energy Value Units
SCF Done: -1856.58618873 Eh

Energy Value Units
HF -1856.5861887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6841 6.8171 1.0280 8.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3150 -170.9161 -164.6979 -14.1026 1.5287 1.8809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1856.66595497 Eh

Energy Value Units
HF -1856.665955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6380 6.7715 1.0965 8.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9653 -169.9727 -164.1784 -13.6700 1.2299 2.0162

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