GENERAL INFO

Title: pyridate_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375981
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: -1856.58592560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3538 5.7951 -2.5906 8.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752

JOB |

Energies

Energy Value Units
SCF Done: -1856.58592560 Eh
Zero-point correction 0.388343 Eh
Thermal correction to Energy 0.413376 Eh
Thermal correction to Enthalpy 0.414320 Eh
Thermal correction to Gibbs Free Energy 0.330850 Eh
Sum of electronic and zero-point Energies -1856.197582 Eh
Sum of electronic and thermal Energies -1856.172549 Eh
Sum of electronic and thermal Enthalpies -1856.171605 Eh
Sum of electronic and thermal Free Energies -1856.255076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3538 5.7951 -2.5906 8.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752

JOB |

Energies

Energy Value Units
SCF Done: -1856.58592560 Eh

Energy Value Units
HF -1856.5859256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3538 5.7951 -2.5906 8.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752

JOB |

Energies

Energy Value Units
SCF Done: -1856.58592560 Eh

Energy Value Units
HF -1856.5859256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3538 5.7951 -2.5906 8.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.66563780 Eh

Energy Value Units
HF -1856.6656378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3320 5.7299 -2.6496 8.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5444 -171.6668 -164.3199 14.6650 -7.5213 0.9512

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