GENERAL INFO

Title: simazine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403048
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

JOB |

Energies

Energy Value Units
SCF Done: -1008.17303757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 0.0001 -0.3547 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1008.17303757 Eh
Zero-point correction 0.202533 Eh
Thermal correction to Energy 0.215999 Eh
Thermal correction to Enthalpy 0.216944 Eh
Thermal correction to Gibbs Free Energy 0.161279 Eh
Sum of electronic and zero-point Energies -1007.970505 Eh
Sum of electronic and thermal Energies -1007.957038 Eh
Sum of electronic and thermal Enthalpies -1007.956094 Eh
Sum of electronic and thermal Free Energies -1008.011758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 0.0000 -0.3547 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1008.17303757 Eh

Energy Value Units
HF -1008.1730376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 0.0001 -0.3547 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1008.17303757 Eh

Energy Value Units
HF -1008.1730376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 0.0001 -0.3547 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.21645881 Eh

Energy Value Units
HF -1008.2164588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8739 0.0000 -0.3580 4.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9279 -71.0919 -86.1929 -0.0015 0.5109 -0.0034

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