GENERAL INFO

Title: propazine_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403056
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: -1086.83425325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.2729 -0.2384 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7353 -106.1447 -99.5582 -0.0006 -0.0001 0.6715

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425325 Eh
Zero-point correction 0.258058 Eh
Thermal correction to Energy 0.274268 Eh
Thermal correction to Enthalpy 0.275212 Eh
Thermal correction to Gibbs Free Energy 0.213474 Eh
Sum of electronic and zero-point Energies -1086.576195 Eh
Sum of electronic and thermal Energies -1086.559986 Eh
Sum of electronic and thermal Enthalpies -1086.559042 Eh
Sum of electronic and thermal Free Energies -1086.620779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.2729 -0.2384 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7353 -106.1447 -99.5582 -0.0006 -0.0001 0.6715

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425325 Eh

Energy Value Units
HF -1086.8342532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.2729 -0.2384 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7353 -106.1447 -99.5582 -0.0006 -0.0001 0.6715

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425325 Eh

Energy Value Units
HF -1086.8342532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.2729 -0.2384 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7353 -106.1447 -99.5582 -0.0006 -0.0001 0.6715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.88223907 Eh

Energy Value Units
HF -1086.8822391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.1543 -0.2513 5.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5422 -105.6102 -99.2434 -0.0006 -0.0001 0.7035

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