GENERAL INFO

Title: hexazinone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403137
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: -839.124388415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4261 3.9479 2.1577 9.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3617 -128.0263 -107.5022 -2.6720 -1.5156 -6.5209

JOB |

Energies

Energy Value Units
SCF Done: -839.124388415 Eh
Zero-point correction 0.326085 Eh
Thermal correction to Energy 0.343574 Eh
Thermal correction to Enthalpy 0.344518 Eh
Thermal correction to Gibbs Free Energy 0.280757 Eh
Sum of electronic and zero-point Energies -838.798304 Eh
Sum of electronic and thermal Energies -838.780815 Eh
Sum of electronic and thermal Enthalpies -838.779871 Eh
Sum of electronic and thermal Free Energies -838.843631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4261 3.9479 2.1577 9.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3617 -128.0263 -107.5022 -2.6720 -1.5156 -6.5209

JOB |

Energies

Energy Value Units
SCF Done: -839.124388415 Eh

Energy Value Units
HF -839.1243884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4261 3.9479 2.1577 9.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3617 -128.0263 -107.5022 -2.6720 -1.5156 -6.5209

JOB |

Energies

Energy Value Units
SCF Done: -839.124388415 Eh

Energy Value Units
HF -839.1243884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4261 3.9479 2.1577 9.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3617 -128.0263 -107.5022 -2.6720 -1.5156 -6.5209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -839.180115031 Eh

Energy Value Units
HF -839.180115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4052 3.8874 2.1320 9.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4485 -127.7082 -107.2240 -2.6263 -1.4479 -6.4211

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