GENERAL INFO

Title: simazine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403038
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

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7431 2.5408 -0.1443 7.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0914 -68.4344 -86.3053 9.2221 -0.2249 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190379 Eh
Zero-point correction 0.201554 Eh
Thermal correction to Energy 0.215287 Eh
Thermal correction to Enthalpy 0.216231 Eh
Thermal correction to Gibbs Free Energy 0.159541 Eh
Sum of electronic and zero-point Energies -1007.990350 Eh
Sum of electronic and thermal Energies -1007.976617 Eh
Sum of electronic and thermal Enthalpies -1007.975673 Eh
Sum of electronic and thermal Free Energies -1008.032363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7431 2.5408 -0.1443 7.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0915 -68.4344 -86.3053 9.2221 -0.2249 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190379 Eh

Energy Value Units
HF -1008.1919038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7431 2.5408 -0.1443 7.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0914 -68.4344 -86.3053 9.2221 -0.2249 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190379 Eh

Energy Value Units
HF -1008.1919038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7431 2.5408 -0.1443 7.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0914 -68.4344 -86.3053 9.2221 -0.2249 -0.8932

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.23456445 Eh

Energy Value Units
HF -1008.2345644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6601 2.5138 -0.1605 7.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6046 -68.1660 -85.9804 9.1700 -0.2077 -0.9613

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