GENERAL INFO

Title: atrazine_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403235
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14ClN5
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: -1047.50274510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 4.0548 -0.1342 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5700 -87.4451 -92.7142 10.2658 0.2328 -0.2878

JOB |

Energies

Energy Value Units
SCF Done: -1047.50274510 Eh
Zero-point correction 0.229985 Eh
Thermal correction to Energy 0.245048 Eh
Thermal correction to Enthalpy 0.245992 Eh
Thermal correction to Gibbs Free Energy 0.186085 Eh
Sum of electronic and zero-point Energies -1047.272760 Eh
Sum of electronic and thermal Energies -1047.257697 Eh
Sum of electronic and thermal Enthalpies -1047.256753 Eh
Sum of electronic and thermal Free Energies -1047.316660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 4.0548 -0.1342 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5700 -87.4451 -92.7142 10.2658 0.2328 -0.2878

JOB |

Energies

Energy Value Units
SCF Done: -1047.50274510 Eh

Energy Value Units
HF -1047.5027451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 4.0548 -0.1342 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5700 -87.4451 -92.7142 10.2658 0.2328 -0.2878

JOB |

Energies

Energy Value Units
SCF Done: -1047.50274510 Eh

Energy Value Units
HF -1047.5027451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 4.0548 -0.1342 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5700 -87.4451 -92.7142 10.2658 0.2328 -0.2878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.54856834 Eh

Energy Value Units
HF -1047.5485683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3047 3.9610 -0.1402 5.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2348 -87.0989 -92.4044 10.1075 0.2587 -0.2861

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