GENERAL INFO

Title: pyributicarb_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431946
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: -1357.64628468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 3.9460 0.3865 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2527 -159.7364 -140.7233 10.6967 -0.2340 -4.2179

JOB |

Energies

Energy Value Units
SCF Done: -1357.64628468 Eh
Zero-point correction 0.369434 Eh
Thermal correction to Energy 0.392092 Eh
Thermal correction to Enthalpy 0.393036 Eh
Thermal correction to Gibbs Free Energy 0.316605 Eh
Sum of electronic and zero-point Energies -1357.276851 Eh
Sum of electronic and thermal Energies -1357.254193 Eh
Sum of electronic and thermal Enthalpies -1357.253248 Eh
Sum of electronic and thermal Free Energies -1357.329680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 3.9460 0.3865 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2527 -159.7364 -140.7233 10.6967 -0.2340 -4.2179

JOB |

Energies

Energy Value Units
SCF Done: -1357.64628468 Eh

Energy Value Units
HF -1357.6462847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 3.9460 0.3865 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2527 -159.7364 -140.7233 10.6967 -0.2340 -4.2179

JOB |

Energies

Energy Value Units
SCF Done: -1357.64628468 Eh

Energy Value Units
HF -1357.6462847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3792 3.9460 0.3865 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2527 -159.7364 -140.7233 10.6967 -0.2340 -4.2180

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.71812672 Eh

Energy Value Units
HF -1357.7181267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4011 4.0397 0.4139 5.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7345 -158.9099 -140.6412 10.2143 -0.3743 -4.1700

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