GENERAL INFO

Title: propoxycarbazone-Na_CONF140_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431058
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.64376152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2901 -0.9216 7.8919 14.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069

JOB |

Energies

Energy Value Units
SCF Done: -1726.64376152 Eh
Zero-point correction 0.339312 Eh
Thermal correction to Energy 0.366314 Eh
Thermal correction to Enthalpy 0.367258 Eh
Thermal correction to Gibbs Free Energy 0.278929 Eh
Sum of electronic and zero-point Energies -1726.304450 Eh
Sum of electronic and thermal Energies -1726.277447 Eh
Sum of electronic and thermal Enthalpies -1726.276503 Eh
Sum of electronic and thermal Free Energies -1726.364833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2901 -0.9216 7.8919 14.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069

JOB |

Energies

Energy Value Units
SCF Done: -1726.64376152 Eh

Energy Value Units
HF -1726.6437615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2901 -0.9216 7.8919 14.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069

JOB |

Energies

Energy Value Units
SCF Done: -1726.64376152 Eh

Energy Value Units
HF -1726.6437615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2901 -0.9216 7.8919 14.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3491 -149.5294 -173.6344 -24.4260 12.3765 -8.9069

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.78796214 Eh

Energy Value Units
HF -1726.7879621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3869 -0.7924 7.6506 14.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1078 -149.1968 -172.5974 -24.1629 11.5638 -8.9387

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