GENERAL INFO

Title: cyanazine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403187
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1139.78467326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 1.1620 4.2703 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9528 -87.7979 -108.3937 23.9754 -11.8032 3.9730

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Energies

Energy Value Units
SCF Done: -1139.78467326 Eh
Zero-point correction 0.227436 Eh
Thermal correction to Energy 0.244212 Eh
Thermal correction to Enthalpy 0.245156 Eh
Thermal correction to Gibbs Free Energy 0.181778 Eh
Sum of electronic and zero-point Energies -1139.557238 Eh
Sum of electronic and thermal Energies -1139.540462 Eh
Sum of electronic and thermal Enthalpies -1139.539517 Eh
Sum of electronic and thermal Free Energies -1139.602895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 1.1620 4.2703 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9528 -87.7979 -108.3937 23.9754 -11.8032 3.9730

JOB |

Energies

Energy Value Units
SCF Done: -1139.78467326 Eh

Energy Value Units
HF -1139.7846733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 1.1620 4.2703 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9528 -87.7980 -108.3937 23.9754 -11.8032 3.9730

JOB |

Energies

Energy Value Units
SCF Done: -1139.78467326 Eh

Energy Value Units
HF -1139.7846733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 1.1620 4.2703 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9528 -87.7980 -108.3937 23.9754 -11.8032 3.9730

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1139.83583227 Eh

Energy Value Units
HF -1139.8358323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4799 1.0970 4.2721 6.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4713 -87.3624 -108.0611 23.8514 -11.8270 3.9561

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