GENERAL INFO

Title: atrazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403238
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: -1047.50349725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 2.4537 0.0749 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1233 -82.1338 -93.0656 -8.0964 -0.5895 0.7761

JOB |

Energies

Energy Value Units
SCF Done: -1047.50349725 Eh
Zero-point correction 0.230285 Eh
Thermal correction to Energy 0.245136 Eh
Thermal correction to Enthalpy 0.246081 Eh
Thermal correction to Gibbs Free Energy 0.187222 Eh
Sum of electronic and zero-point Energies -1047.273212 Eh
Sum of electronic and thermal Energies -1047.258361 Eh
Sum of electronic and thermal Enthalpies -1047.257417 Eh
Sum of electronic and thermal Free Energies -1047.316275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 2.4537 0.0749 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1233 -82.1338 -93.0656 -8.0964 -0.5895 0.7761

JOB |

Energies

Energy Value Units
SCF Done: -1047.50349725 Eh

Energy Value Units
HF -1047.5034972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 2.4537 0.0749 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1233 -82.1338 -93.0656 -8.0964 -0.5895 0.7761

JOB |

Energies

Energy Value Units
SCF Done: -1047.50349725 Eh

Energy Value Units
HF -1047.5034972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 2.4537 0.0749 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1233 -82.1338 -93.0656 -8.0964 -0.5895 0.7761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.54917098 Eh

Energy Value Units
HF -1047.549171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 2.3961 0.0702 5.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6628 -81.9182 -92.7468 -7.9673 -0.6189 0.8040

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