GENERAL INFO

Title: cyanazine_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403191
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: -1139.76110604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 0.9669 2.8408 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3995 -90.9255 -107.5351 16.9179 -8.2513 3.5283

JOB |

Energies

Energy Value Units
SCF Done: -1139.76110604 Eh
Zero-point correction 0.228286 Eh
Thermal correction to Energy 0.244966 Eh
Thermal correction to Enthalpy 0.245910 Eh
Thermal correction to Gibbs Free Energy 0.182632 Eh
Sum of electronic and zero-point Energies -1139.532820 Eh
Sum of electronic and thermal Energies -1139.516140 Eh
Sum of electronic and thermal Enthalpies -1139.515196 Eh
Sum of electronic and thermal Free Energies -1139.578474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 0.9669 2.8408 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3995 -90.9255 -107.5351 16.9178 -8.2513 3.5283

JOB |

Energies

Energy Value Units
SCF Done: -1139.76110604 Eh

Energy Value Units
HF -1139.761106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 0.9669 2.8408 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3995 -90.9255 -107.5351 16.9179 -8.2513 3.5283

JOB |

Energies

Energy Value Units
SCF Done: -1139.76110604 Eh

Energy Value Units
HF -1139.761106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 0.9669 2.8408 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3995 -90.9255 -107.5351 16.9179 -8.2513 3.5283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.81308763 Eh

Energy Value Units
HF -1139.8130876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9467 0.9048 2.8314 4.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9235 -90.5869 -107.1942 16.7404 -8.2702 3.4980

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