GENERAL INFO

Title: propazine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403057
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: -1086.83425326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 5.2734 -0.2435 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7278 -106.1515 -99.5552 -0.0335 -0.0048 -0.6739

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425326 Eh
Zero-point correction 0.258057 Eh
Thermal correction to Energy 0.274268 Eh
Thermal correction to Enthalpy 0.275212 Eh
Thermal correction to Gibbs Free Energy 0.213469 Eh
Sum of electronic and zero-point Energies -1086.576196 Eh
Sum of electronic and thermal Energies -1086.559986 Eh
Sum of electronic and thermal Enthalpies -1086.559041 Eh
Sum of electronic and thermal Free Energies -1086.620784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 5.2734 -0.2435 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7278 -106.1515 -99.5552 -0.0335 -0.0048 -0.6739

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425326 Eh

Energy Value Units
HF -1086.8342533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 5.2734 -0.2435 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7278 -106.1515 -99.5552 -0.0335 -0.0048 -0.6739

JOB |

Energies

Energy Value Units
SCF Done: -1086.83425326 Eh

Energy Value Units
HF -1086.8342533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 5.2734 -0.2435 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7278 -106.1515 -99.5552 -0.0335 -0.0048 -0.6739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.88223917 Eh

Energy Value Units
HF -1086.8822392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 5.1549 -0.2562 5.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5349 -105.6167 -99.2405 -0.0329 -0.0046 -0.7058

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