GENERAL INFO

Title: propoxycarbazone-Na_CONF138_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431069
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: -1726.61151169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7960 -0.6222 4.7375 10.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0111 -153.7873 -172.2439 15.4815 -7.1088 -6.3340

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151169 Eh
Zero-point correction 0.340918 Eh
Thermal correction to Energy 0.367774 Eh
Thermal correction to Enthalpy 0.368718 Eh
Thermal correction to Gibbs Free Energy 0.280908 Eh
Sum of electronic and zero-point Energies -1726.270594 Eh
Sum of electronic and thermal Energies -1726.243737 Eh
Sum of electronic and thermal Enthalpies -1726.242793 Eh
Sum of electronic and thermal Free Energies -1726.330604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7960 -0.6222 4.7375 10.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0111 -153.7873 -172.2439 15.4815 -7.1088 -6.3340

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151169 Eh

Energy Value Units
HF -1726.6115117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7960 -0.6222 4.7375 10.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0111 -153.7873 -172.2439 15.4815 -7.1088 -6.3340

JOB |

Energies

Energy Value Units
SCF Done: -1726.61151169 Eh

Energy Value Units
HF -1726.6115117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7960 -0.6222 4.7375 10.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0111 -153.7873 -172.2439 15.4815 -7.1088 -6.3340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.75852668 Eh

Energy Value Units
HF -1726.7585267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8555 -0.5491 4.5262 9.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8238 -153.4996 -171.2010 15.1272 -6.4312 -6.3322

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