GENERAL INFO

Title: propazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403058
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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: -1086.83412002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -5.2682 0.0007 5.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7890 -106.0217 -99.6399 -0.0808 -0.2039 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1086.83412002 Eh
Zero-point correction 0.258058 Eh
Thermal correction to Energy 0.274273 Eh
Thermal correction to Enthalpy 0.275218 Eh
Thermal correction to Gibbs Free Energy 0.213386 Eh
Sum of electronic and zero-point Energies -1086.576062 Eh
Sum of electronic and thermal Energies -1086.559847 Eh
Sum of electronic and thermal Enthalpies -1086.558902 Eh
Sum of electronic and thermal Free Energies -1086.620734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -5.2682 0.0007 5.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7890 -106.0216 -99.6400 -0.0808 -0.2039 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1086.83412002 Eh

Energy Value Units
HF -1086.83412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -5.2682 0.0007 5.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7890 -106.0217 -99.6399 -0.0808 -0.2039 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1086.83412002 Eh

Energy Value Units
HF -1086.83412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -5.2682 0.0007 5.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7890 -106.0217 -99.6399 -0.0808 -0.2039 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.88207360 Eh

Energy Value Units
HF -1086.8820736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 -5.1521 0.0006 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5889 -105.4836 -99.3286 -0.0795 -0.2441 0.0003

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