GENERAL INFO

Title: propoxycarbazone-Na_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431062
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: -1726.64340308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0486 0.1657 -8.3965 14.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8307 -146.8393 -172.9697 -25.7972 9.8754 -8.1209

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340308 Eh
Zero-point correction 0.339374 Eh
Thermal correction to Energy 0.366459 Eh
Thermal correction to Enthalpy 0.367403 Eh
Thermal correction to Gibbs Free Energy 0.278793 Eh
Sum of electronic and zero-point Energies -1726.304030 Eh
Sum of electronic and thermal Energies -1726.276944 Eh
Sum of electronic and thermal Enthalpies -1726.276000 Eh
Sum of electronic and thermal Free Energies -1726.364610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0486 0.1657 -8.3965 14.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8307 -146.8393 -172.9697 -25.7972 9.8754 -8.1209

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340308 Eh

Energy Value Units
HF -1726.6434031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0486 0.1657 -8.3965 14.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8307 -146.8393 -172.9697 -25.7972 9.8754 -8.1209

JOB |

Energies

Energy Value Units
SCF Done: -1726.64340308 Eh

Energy Value Units
HF -1726.6434031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0486 0.1657 -8.3965 14.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8307 -146.8393 -172.9697 -25.7972 9.8754 -8.1209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.78765736 Eh

Energy Value Units
HF -1726.7876574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1401 0.0221 -8.1606 14.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6019 -146.5595 -171.8723 -25.6652 9.0220 -8.0986

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