GENERAL INFO

Title: simazine_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403037
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: -1008.19190360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7410 2.5363 -0.1436 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0898 -68.4328 -86.3073 9.2066 -0.2209 -0.8850

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190360 Eh
Zero-point correction 0.201553 Eh
Thermal correction to Energy 0.215285 Eh
Thermal correction to Enthalpy 0.216229 Eh
Thermal correction to Gibbs Free Energy 0.159544 Eh
Sum of electronic and zero-point Energies -1007.990350 Eh
Sum of electronic and thermal Energies -1007.976619 Eh
Sum of electronic and thermal Enthalpies -1007.975674 Eh
Sum of electronic and thermal Free Energies -1008.032359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7410 2.5363 -0.1436 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0898 -68.4328 -86.3073 9.2066 -0.2209 -0.8850

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190360 Eh

Energy Value Units
HF -1008.1919036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7410 2.5363 -0.1436 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0898 -68.4328 -86.3073 9.2066 -0.2209 -0.8850

JOB |

Energies

Energy Value Units
SCF Done: -1008.19190360 Eh

Energy Value Units
HF -1008.1919036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7410 2.5363 -0.1436 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0898 -68.4328 -86.3073 9.2066 -0.2209 -0.8850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.23456420 Eh

Energy Value Units
HF -1008.2345642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6580 2.5093 -0.1598 7.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6032 -68.1644 -85.9824 9.1547 -0.2038 -0.9534

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