GENERAL INFO

Title: propazine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403050
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

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Energies

Energy Value Units
SCF Done: -1086.85160826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -7.4721 0.0532 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618

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Energies

Energy Value Units
SCF Done: -1086.85160826 Eh
Zero-point correction 0.257188 Eh
Thermal correction to Energy 0.273459 Eh
Thermal correction to Enthalpy 0.274403 Eh
Thermal correction to Gibbs Free Energy 0.212470 Eh
Sum of electronic and zero-point Energies -1086.594420 Eh
Sum of electronic and thermal Energies -1086.578149 Eh
Sum of electronic and thermal Enthalpies -1086.577205 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
0.0010 -7.4721 0.0532 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618

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Energies

Energy Value Units
SCF Done: -1086.85160826 Eh

Energy Value Units
HF -1086.8516083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -7.4721 0.0532 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618

JOB |

Energies

Energy Value Units
SCF Done: -1086.85160826 Eh

Energy Value Units
HF -1086.8516083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -7.4721 0.0532 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.89872558 Eh

Energy Value Units
HF -1086.8987256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -7.3748 0.0134 7.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7323 -108.6567 -99.5875 0.0037 -0.0002 0.3546

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