GENERAL INFO

Title: pyributicarb_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431942
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: -1357.64626570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 4.6129 0.2430 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5248 -161.9517 -140.4610 -8.0932 -0.1816 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626570 Eh
Zero-point correction 0.369444 Eh
Thermal correction to Energy 0.392060 Eh
Thermal correction to Enthalpy 0.393004 Eh
Thermal correction to Gibbs Free Energy 0.317104 Eh
Sum of electronic and zero-point Energies -1357.276821 Eh
Sum of electronic and thermal Energies -1357.254206 Eh
Sum of electronic and thermal Enthalpies -1357.253261 Eh
Sum of electronic and thermal Free Energies -1357.329162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 4.6129 0.2430 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5248 -161.9517 -140.4610 -8.0932 -0.1816 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626570 Eh

Energy Value Units
HF -1357.6462657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 4.6129 0.2430 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5248 -161.9517 -140.4610 -8.0932 -0.1816 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -1357.64626570 Eh

Energy Value Units
HF -1357.6462657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 4.6129 0.2430 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5248 -161.9517 -140.4610 -8.0932 -0.1816 -3.8182

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.71809588 Eh

Energy Value Units
HF -1357.7180959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1902 4.6897 0.2759 5.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0244 -161.0851 -140.3930 -7.7233 -0.0186 -3.7906

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