GENERAL INFO

Title: imazethapyr_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431221
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O3
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: -973.352397973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8314 1.1026 -2.3476 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6994 -132.2863 -128.6093 23.2784 5.3349 -9.7025

JOB |

Energies

Energy Value Units
SCF Done: -973.352397973 Eh
Zero-point correction 0.325753 Eh
Thermal correction to Energy 0.346584 Eh
Thermal correction to Enthalpy 0.347528 Eh
Thermal correction to Gibbs Free Energy 0.274971 Eh
Sum of electronic and zero-point Energies -973.026645 Eh
Sum of electronic and thermal Energies -973.005814 Eh
Sum of electronic and thermal Enthalpies -973.004870 Eh
Sum of electronic and thermal Free Energies -973.077427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8314 1.1026 -2.3476 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6994 -132.2863 -128.6093 23.2784 5.3349 -9.7025

JOB |

Energies

Energy Value Units
SCF Done: -973.352397973 Eh

Energy Value Units
HF -973.352398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8314 1.1026 -2.3476 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6994 -132.2863 -128.6093 23.2784 5.3349 -9.7025

JOB |

Energies

Energy Value Units
SCF Done: -973.352397973 Eh

Energy Value Units
HF -973.352398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8314 1.1026 -2.3476 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6994 -132.2863 -128.6093 23.2784 5.3349 -9.7025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.415990505 Eh

Energy Value Units
HF -973.4159905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8108 1.0135 -2.3890 7.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8258 -132.1897 -128.1319 23.1295 5.2752 -9.6576

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