GENERAL INFO

Title: hexazinone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403142
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: -839.101031680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 -3.4344 0.6221 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4824 -124.1616 -107.0644 -6.6485 1.0177 1.0205

JOB |

Energies

Energy Value Units
SCF Done: -839.101031680 Eh
Zero-point correction 0.326758 Eh
Thermal correction to Energy 0.344244 Eh
Thermal correction to Enthalpy 0.345188 Eh
Thermal correction to Gibbs Free Energy 0.281507 Eh
Sum of electronic and zero-point Energies -838.774274 Eh
Sum of electronic and thermal Energies -838.756788 Eh
Sum of electronic and thermal Enthalpies -838.755844 Eh
Sum of electronic and thermal Free Energies -838.819525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 -3.4345 0.6221 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4824 -124.1616 -107.0644 -6.6485 1.0177 1.0205

JOB |

Energies

Energy Value Units
SCF Done: -839.101031680 Eh

Energy Value Units
HF -839.1010317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 -3.4344 0.6221 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4824 -124.1616 -107.0644 -6.6484 1.0177 1.0205

JOB |

Energies

Energy Value Units
SCF Done: -839.101031680 Eh

Energy Value Units
HF -839.1010317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 -3.4344 0.6221 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4824 -124.1616 -107.0644 -6.6484 1.0177 1.0205

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -839.157711898 Eh

Energy Value Units
HF -839.1577119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2079 -3.3602 0.6132 5.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5084 -123.7195 -106.8553 -6.4809 0.9600 0.9921

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