GENERAL INFO

Title: cyanazine_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403192
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN6
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: -1139.76191730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1608 0.7077 2.8330 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5950 -87.2103 -109.1864 13.1580 -10.2305 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -1139.76191730 Eh
Zero-point correction 0.228525 Eh
Thermal correction to Energy 0.245033 Eh
Thermal correction to Enthalpy 0.245977 Eh
Thermal correction to Gibbs Free Energy 0.183602 Eh
Sum of electronic and zero-point Energies -1139.533393 Eh
Sum of electronic and thermal Energies -1139.516885 Eh
Sum of electronic and thermal Enthalpies -1139.515940 Eh
Sum of electronic and thermal Free Energies -1139.578316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1608 0.7077 2.8330 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5950 -87.2103 -109.1864 13.1580 -10.2305 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -1139.76191730 Eh

Energy Value Units
HF -1139.7619173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1608 0.7077 2.8330 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5950 -87.2103 -109.1865 13.1581 -10.2305 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -1139.76191730 Eh

Energy Value Units
HF -1139.7619173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1608 0.7077 2.8330 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5950 -87.2103 -109.1865 13.1581 -10.2305 -0.0577

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1139.81382189 Eh

Energy Value Units
HF -1139.8138219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0501 0.6631 2.8301 4.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0456 -86.9649 -108.8319 12.9899 -10.2418 -0.0716

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