GENERAL INFO

Title: hexazinone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403141
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

JOB |

Energies

Energy Value Units
SCF Done: -839.100904330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7366 2.0127 0.9958 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9034 -122.9220 -107.8561 -2.1745 -1.2397 -3.6385

JOB |

Energies

Energy Value Units
SCF Done: -839.100904330 Eh
Zero-point correction 0.326776 Eh
Thermal correction to Energy 0.344242 Eh
Thermal correction to Enthalpy 0.345186 Eh
Thermal correction to Gibbs Free Energy 0.281584 Eh
Sum of electronic and zero-point Energies -838.774128 Eh
Sum of electronic and thermal Energies -838.756662 Eh
Sum of electronic and thermal Enthalpies -838.755718 Eh
Sum of electronic and thermal Free Energies -838.819320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7366 2.0127 0.9958 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9034 -122.9220 -107.8561 -2.1745 -1.2397 -3.6385

JOB |

Energies

Energy Value Units
SCF Done: -839.100904330 Eh

Energy Value Units
HF -839.1009043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7366 2.0127 0.9958 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9034 -122.9220 -107.8561 -2.1745 -1.2397 -3.6385

JOB |

Energies

Energy Value Units
SCF Done: -839.100904330 Eh

Energy Value Units
HF -839.1009043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7366 2.0127 0.9958 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9034 -122.9220 -107.8561 -2.1745 -1.2397 -3.6385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -839.157568491 Eh

Energy Value Units
HF -839.1575685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7254 1.9528 0.9763 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0133 -122.4987 -107.6239 -2.0442 -1.1687 -3.5473

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