GENERAL INFO

Title: pyributicarb_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431945
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: -1357.64477795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 -4.9380 -1.4285 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2804 -154.0087 -138.1979 10.8632 -3.3170 5.8285

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477795 Eh
Zero-point correction 0.368919 Eh
Thermal correction to Energy 0.391908 Eh
Thermal correction to Enthalpy 0.392852 Eh
Thermal correction to Gibbs Free Energy 0.313377 Eh
Sum of electronic and zero-point Energies -1357.275859 Eh
Sum of electronic and thermal Energies -1357.252870 Eh
Sum of electronic and thermal Enthalpies -1357.251926 Eh
Sum of electronic and thermal Free Energies -1357.331401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 -4.9380 -1.4285 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2804 -154.0087 -138.1979 10.8632 -3.3170 5.8285

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477795 Eh

Energy Value Units
HF -1357.644778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 -4.9380 -1.4285 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2804 -154.0087 -138.1979 10.8632 -3.3170 5.8285

JOB |

Energies

Energy Value Units
SCF Done: -1357.64477795 Eh

Energy Value Units
HF -1357.644778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 -4.9380 -1.4285 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2804 -154.0087 -138.1979 10.8632 -3.3170 5.8285

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.71670711 Eh

Energy Value Units
HF -1357.7167071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6127 -4.9860 -1.3508 5.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8029 -153.6800 -138.1758 10.2033 -2.9877 5.6556

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