GENERAL INFO

Title: simazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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: -1008.19196358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -0.0001 -0.2149 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019

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Energies

Energy Value Units
SCF Done: -1008.19196358 Eh
Zero-point correction 0.201764 Eh
Thermal correction to Energy 0.215311 Eh
Thermal correction to Enthalpy 0.216256 Eh
Thermal correction to Gibbs Free Energy 0.160402 Eh
Sum of electronic and zero-point Energies -1007.990200 Eh
Sum of electronic and thermal Energies -1007.976652 Eh
Sum of electronic and thermal Enthalpies -1007.975708 Eh
Sum of electronic and thermal Free Energies -1008.031562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -0.0001 -0.2149 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1008.19196358 Eh

Energy Value Units
HF -1008.1919636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -0.0001 -0.2149 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1008.19196358 Eh

Energy Value Units
HF -1008.1919636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -0.0001 -0.2149 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3287 -65.5902 -86.9452 -0.0012 -0.2855 0.0019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1008.23453703 Eh

Energy Value Units
HF -1008.234537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0811 -0.0001 -0.2462 7.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8791 -65.3052 -86.6196 -0.0012 -0.3649 0.0018

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