GENERAL INFO

Title: triazoxide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402456
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6ClN5O
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1194.03141938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0950 -5.9312 -0.0010 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1194.03141938 Eh
Zero-point correction 0.156626 Eh
Thermal correction to Energy 0.169124 Eh
Thermal correction to Enthalpy 0.170068 Eh
Thermal correction to Gibbs Free Energy 0.116128 Eh
Sum of electronic and zero-point Energies -1193.874793 Eh
Sum of electronic and thermal Energies -1193.862295 Eh
Sum of electronic and thermal Enthalpies -1193.861351 Eh
Sum of electronic and thermal Free Energies -1193.915292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0950 -5.9312 -0.0010 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1194.03141938 Eh

Energy Value Units
HF -1194.0314194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0950 -5.9312 -0.0010 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1194.03141938 Eh

Energy Value Units
HF -1194.0314194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0950 -5.9312 -0.0010 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1194.09083622 Eh

Energy Value Units
HF -1194.0908362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9120 -5.7481 -0.0010 7.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2365 -104.3653 -104.9990 2.8831 -0.0011 -0.0036

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