GENERAL INFO

Title: propazine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403051
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1086.85160827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -7.4720 0.0534 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9737 -109.1699 -99.8997 -0.0483 -0.0053 0.2617

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Energies

Energy Value Units
SCF Done: -1086.85160827 Eh
Zero-point correction 0.257187 Eh
Thermal correction to Energy 0.273458 Eh
Thermal correction to Enthalpy 0.274402 Eh
Thermal correction to Gibbs Free Energy 0.212471 Eh
Sum of electronic and zero-point Energies -1086.594421 Eh
Sum of electronic and thermal Energies -1086.578150 Eh
Sum of electronic and thermal Enthalpies -1086.577206 Eh
Sum of electronic and thermal Free Energies -1086.639138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -7.4720 0.0534 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9737 -109.1699 -99.8997 -0.0483 -0.0053 0.2617

JOB |

Energies

Energy Value Units
SCF Done: -1086.85160827 Eh

Energy Value Units
HF -1086.8516083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -7.4720 0.0534 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9737 -109.1699 -99.8997 -0.0483 -0.0053 0.2617

JOB |

Energies

Energy Value Units
SCF Done: -1086.85160827 Eh

Energy Value Units
HF -1086.8516083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -7.4720 0.0534 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9737 -109.1699 -99.8997 -0.0483 -0.0053 0.2617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.89872520 Eh

Energy Value Units
HF -1086.8987252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -7.3747 0.0137 7.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7347 -108.6555 -99.5877 -0.0478 -0.0050 0.3545

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