GENERAL INFO

Title: cyanazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403193
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: -1139.76240756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1667 0.1171 2.7988 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5510 -88.5066 -107.1046 14.6659 -7.9303 3.3998

JOB |

Energies

Energy Value Units
SCF Done: -1139.76240756 Eh
Zero-point correction 0.228669 Eh
Thermal correction to Energy 0.245086 Eh
Thermal correction to Enthalpy 0.246030 Eh
Thermal correction to Gibbs Free Energy 0.184159 Eh
Sum of electronic and zero-point Energies -1139.533739 Eh
Sum of electronic and thermal Energies -1139.517322 Eh
Sum of electronic and thermal Enthalpies -1139.516378 Eh
Sum of electronic and thermal Free Energies -1139.578249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1667 0.1171 2.7988 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5510 -88.5066 -107.1046 14.6659 -7.9303 3.3998

JOB |

Energies

Energy Value Units
SCF Done: -1139.76240756 Eh

Energy Value Units
HF -1139.7624076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1667 0.1171 2.7988 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5509 -88.5066 -107.1046 14.6658 -7.9303 3.3998

JOB |

Energies

Energy Value Units
SCF Done: -1139.76240756 Eh

Energy Value Units
HF -1139.7624076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1667 0.1171 2.7988 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5509 -88.5066 -107.1046 14.6658 -7.9303 3.3998

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1139.81428784 Eh

Energy Value Units
HF -1139.8142878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 0.0703 2.7930 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9787 -88.2685 -106.7461 14.5054 -7.9267 3.3815

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