GENERAL INFO

Title: pyributicarb_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379711
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: -1357.64477817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -4.9400 -1.4278 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2795 -154.0123 -138.2056 -10.8638 3.3239 5.8351

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477817 Eh
Zero-point correction 0.368920 Eh
Thermal correction to Energy 0.391907 Eh
Thermal correction to Enthalpy 0.392851 Eh
Thermal correction to Gibbs Free Energy 0.313385 Eh
Sum of electronic and zero-point Energies -1357.275858 Eh
Sum of electronic and thermal Energies -1357.252871 Eh
Sum of electronic and thermal Enthalpies -1357.251927 Eh
Sum of electronic and thermal Free Energies -1357.331393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -4.9400 -1.4278 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2795 -154.0123 -138.2056 -10.8638 3.3239 5.8351

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477817 Eh

Energy Value Units
HF -1357.6447782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -4.9400 -1.4278 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2795 -154.0123 -138.2056 -10.8638 3.3239 5.8351

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477817 Eh

Energy Value Units
HF -1357.6447782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -4.9400 -1.4278 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2795 -154.0123 -138.2056 -10.8638 3.3239 5.8351

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.71670643 Eh

Energy Value Units
HF -1357.7167064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6123 -4.9879 -1.3501 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8024 -153.6836 -138.1831 -10.2039 2.9942 5.6622

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