GENERAL INFO

Title: pyridate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292270
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: -1856.58637645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6404 6.0308 -1.9658 8.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1157 -168.6613 -165.1567 16.1743 -8.8630 1.5054

JOB |

Energies

Energy Value Units
SCF Done: -1856.58637645 Eh
Zero-point correction 0.387978 Eh
Thermal correction to Energy 0.413105 Eh
Thermal correction to Enthalpy 0.414049 Eh
Thermal correction to Gibbs Free Energy 0.330081 Eh
Sum of electronic and zero-point Energies -1856.198399 Eh
Sum of electronic and thermal Energies -1856.173271 Eh
Sum of electronic and thermal Enthalpies -1856.172327 Eh
Sum of electronic and thermal Free Energies -1856.256296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6404 6.0308 -1.9658 8.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1157 -168.6613 -165.1567 16.1743 -8.8630 1.5054

JOB |

Energies

Energy Value Units
SCF Done: -1856.58637645 Eh

Energy Value Units
HF -1856.5863764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6404 6.0308 -1.9658 8.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1157 -168.6613 -165.1567 16.1743 -8.8630 1.5054

JOB |

Energies

Energy Value Units
SCF Done: -1856.58637645 Eh

Energy Value Units
HF -1856.5863764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6404 6.0308 -1.9658 8.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1157 -168.6613 -165.1567 16.1743 -8.8630 1.5054

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.66612040 Eh

Energy Value Units
HF -1856.6661204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6155 5.9588 -2.0426 8.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8220 -167.8299 -164.5293 15.4813 -8.8277 1.3325

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