GENERAL INFO

Title: propoxycarbazone-Na_CONF132_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431071
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: -1726.61110591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6455 0.0570 -5.0873 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9037 -152.0497 -171.5847 -15.6812 5.9450 -6.0632

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110591 Eh
Zero-point correction 0.340860 Eh
Thermal correction to Energy 0.367828 Eh
Thermal correction to Enthalpy 0.368772 Eh
Thermal correction to Gibbs Free Energy 0.280772 Eh
Sum of electronic and zero-point Energies -1726.270245 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 -1726.330334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6455 0.0570 -5.0873 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9037 -152.0496 -171.5847 -15.6812 5.9450 -6.0632

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110591 Eh

Energy Value Units
HF -1726.6111059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6455 0.0570 -5.0873 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9038 -152.0497 -171.5847 -15.6811 5.9450 -6.0632

JOB |

Energies

Energy Value Units
SCF Done: -1726.61110591 Eh

Energy Value Units
HF -1726.6111059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6455 0.0570 -5.0873 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9038 -152.0497 -171.5847 -15.6811 5.9450 -6.0632

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.75825353 Eh

Energy Value Units
HF -1726.7582535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7113 -0.0164 -4.8737 9.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7439 -151.7630 -170.5273 -15.4069 5.2747 -6.0014

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