GENERAL INFO

Title: propoxycarbazone-Na_CONF131_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431072
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

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6452 0.0576 -5.0882 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9083 -152.0477 -171.5855 -15.6788 5.9373 -6.0630

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110580 Eh
Zero-point correction 0.340859 Eh
Thermal correction to Energy 0.367827 Eh
Thermal correction to Enthalpy 0.368772 Eh
Thermal correction to Gibbs Free Energy 0.280769 Eh
Sum of electronic and zero-point Energies -1726.270246 Eh
Sum of electronic and thermal Energies -1726.243278 Eh
Sum of electronic and thermal Enthalpies -1726.242334 Eh
Sum of electronic and thermal Free Energies -1726.330337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6452 0.0576 -5.0882 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9083 -152.0477 -171.5855 -15.6788 5.9373 -6.0629

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110580 Eh

Energy Value Units
HF -1726.6111058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6452 0.0576 -5.0882 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9083 -152.0477 -171.5855 -15.6788 5.9373 -6.0629

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110580 Eh

Energy Value Units
HF -1726.6111058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6452 0.0576 -5.0882 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9083 -152.0477 -171.5855 -15.6788 5.9373 -6.0629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.75825243 Eh

Energy Value Units
HF -1726.7582524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7109 -0.0158 -4.8746 9.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7485 -151.7610 -170.5279 -15.4045 5.2669 -6.0010

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