GENERAL INFO

Title: propoxycarbazone-Na_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431061
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: -1726.64340347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0512 0.1687 -8.3937 14.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8445 -146.8411 -172.9755 25.8037 -9.8672 -8.1132

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340347 Eh
Zero-point correction 0.339348 Eh
Thermal correction to Energy 0.366453 Eh
Thermal correction to Enthalpy 0.367397 Eh
Thermal correction to Gibbs Free Energy 0.278630 Eh
Sum of electronic and zero-point Energies -1726.304056 Eh
Sum of electronic and thermal Energies -1726.276950 Eh
Sum of electronic and thermal Enthalpies -1726.276006 Eh
Sum of electronic and thermal Free Energies -1726.364773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0512 0.1687 -8.3937 14.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8446 -146.8411 -172.9755 25.8037 -9.8672 -8.1132

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340347 Eh

Energy Value Units
HF -1726.6434035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0512 0.1687 -8.3937 14.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8445 -146.8411 -172.9755 25.8037 -9.8672 -8.1132

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340347 Eh

Energy Value Units
HF -1726.6434035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0512 0.1687 -8.3937 14.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8445 -146.8411 -172.9755 25.8037 -9.8672 -8.1132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.78765675 Eh

Energy Value Units
HF -1726.7876567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1424 0.0251 -8.1583 14.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6159 -146.5617 -171.8777 25.6702 -9.0124 -8.0895

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