GENERAL INFO

Title: propoxycarbazone-Na_CONF140_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431068
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: -1726.61151162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7941 -0.6208 4.7384 10.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9982 -153.7954 -172.2360 -15.4841 7.1190 -6.3354

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151162 Eh
Zero-point correction 0.340916 Eh
Thermal correction to Energy 0.367774 Eh
Thermal correction to Enthalpy 0.368718 Eh
Thermal correction to Gibbs Free Energy 0.280899 Eh
Sum of electronic and zero-point Energies -1726.270596 Eh
Sum of electronic and thermal Energies -1726.243738 Eh
Sum of electronic and thermal Enthalpies -1726.242794 Eh
Sum of electronic and thermal Free Energies -1726.330612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7941 -0.6208 4.7384 10.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9981 -153.7954 -172.2360 -15.4841 7.1190 -6.3354

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151162 Eh

Energy Value Units
HF -1726.6115116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7941 -0.6208 4.7384 10.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9981 -153.7954 -172.2360 -15.4841 7.1190 -6.3354

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151162 Eh

Energy Value Units
HF -1726.6115116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7941 -0.6208 4.7384 10.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9981 -153.7954 -172.2360 -15.4841 7.1190 -6.3354

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.75852769 Eh

Energy Value Units
HF -1726.7585277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8537 -0.5477 4.5271 9.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8118 -153.5075 -171.1928 -15.1301 6.4409 -6.3332

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