GENERAL INFO

Title: hexazinone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403138
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H20N4O2
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: -839.124670810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5977 -5.9225 1.4170 9.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7069 -130.8172 -105.7856 -10.1564 1.4656 2.5753

JOB |

Energies

Energy Value Units
SCF Done: -839.124670810 Eh
Zero-point correction 0.326422 Eh
Thermal correction to Energy 0.343754 Eh
Thermal correction to Enthalpy 0.344699 Eh
Thermal correction to Gibbs Free Energy 0.281713 Eh
Sum of electronic and zero-point Energies -838.798249 Eh
Sum of electronic and thermal Energies -838.780916 Eh
Sum of electronic and thermal Enthalpies -838.779972 Eh
Sum of electronic and thermal Free Energies -838.842958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5977 -5.9225 1.4170 9.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7069 -130.8172 -105.7856 -10.1564 1.4656 2.5753

JOB |

Energies

Energy Value Units
SCF Done: -839.124670810 Eh

Energy Value Units
HF -839.1246708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5977 -5.9225 1.4170 9.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7069 -130.8172 -105.7856 -10.1564 1.4656 2.5753

JOB |

Energies

Energy Value Units
SCF Done: -839.124670810 Eh

Energy Value Units
HF -839.1246708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5977 -5.9225 1.4170 9.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7069 -130.8172 -105.7856 -10.1564 1.4656 2.5753

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -839.180394047 Eh

Energy Value Units
HF -839.180394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5891 -5.8454 1.4020 9.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7496 -130.4305 -105.5447 -10.0614 1.3963 2.5320

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