GENERAL INFO

Title: triazoxide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402455
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1194.02789792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3290 -6.5024 -0.0009 8.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -105.6424 -105.4476 3.0263 -0.0020 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1194.02789792 Eh
Zero-point correction 0.156565 Eh
Thermal correction to Energy 0.169117 Eh
Thermal correction to Enthalpy 0.170062 Eh
Thermal correction to Gibbs Free Energy 0.115756 Eh
Sum of electronic and zero-point Energies -1193.871333 Eh
Sum of electronic and thermal Energies -1193.858780 Eh
Sum of electronic and thermal Enthalpies -1193.857836 Eh
Sum of electronic and thermal Free Energies -1193.912142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3290 -6.5024 -0.0009 8.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -105.6424 -105.4476 3.0263 -0.0020 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1194.02789792 Eh

Energy Value Units
HF -1194.0278979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3290 -6.5024 -0.0009 8.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -105.6424 -105.4476 3.0263 -0.0020 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1194.02789792 Eh

Energy Value Units
HF -1194.0278979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3290 -6.5024 -0.0009 8.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -105.6424 -105.4476 3.0263 -0.0020 -0.0044

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1194.08702305 Eh

Energy Value Units
HF -1194.0870231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1495 -6.3167 -0.0009 8.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2262 -104.9453 -104.9716 2.8841 -0.0020 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License