GENERAL INFO

Title: cyanazine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403188
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

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Energies

Energy Value Units
SCF Done: -1139.78532001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6367 0.8996 4.5612 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9565 -82.1532 -110.4026 18.6230 -14.1614 0.0306

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Energies

Energy Value Units
SCF Done: -1139.78532001 Eh
Zero-point correction 0.227891 Eh
Thermal correction to Energy 0.244381 Eh
Thermal correction to Enthalpy 0.245325 Eh
Thermal correction to Gibbs Free Energy 0.183303 Eh
Sum of electronic and zero-point Energies -1139.557429 Eh
Sum of electronic and thermal Energies -1139.540939 Eh
Sum of electronic and thermal Enthalpies -1139.539995 Eh
Sum of electronic and thermal Free Energies -1139.602017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6367 0.8996 4.5612 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9565 -82.1532 -110.4026 18.6230 -14.1614 0.0306

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Energies

Energy Value Units
SCF Done: -1139.78532001 Eh

Energy Value Units
HF -1139.78532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6367 0.8996 4.5612 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9565 -82.1532 -110.4026 18.6230 -14.1614 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -1139.78532001 Eh

Energy Value Units
HF -1139.78532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6367 0.8996 4.5612 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9565 -82.1532 -110.4026 18.6230 -14.1614 0.0306

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1139.83638999 Eh

Energy Value Units
HF -1139.83639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5367 0.8518 4.5490 6.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4189 -81.7953 -110.0696 18.5250 -14.1752 -0.0404

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