GENERAL INFO

Title: imazethapyr_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431219
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: -973.353576573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3926 1.6688 -2.5683 7.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7324 -134.2982 -128.2113 20.8626 6.7547 -9.3334

JOB |

Energies

Energy Value Units
SCF Done: -973.353576573 Eh
Zero-point correction 0.325981 Eh
Thermal correction to Energy 0.346747 Eh
Thermal correction to Enthalpy 0.347692 Eh
Thermal correction to Gibbs Free Energy 0.275866 Eh
Sum of electronic and zero-point Energies -973.027596 Eh
Sum of electronic and thermal Energies -973.006829 Eh
Sum of electronic and thermal Enthalpies -973.005885 Eh
Sum of electronic and thermal Free Energies -973.077711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3926 1.6688 -2.5683 7.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7324 -134.2982 -128.2113 20.8626 6.7547 -9.3334

JOB |

Energies

Energy Value Units
SCF Done: -973.353576573 Eh

Energy Value Units
HF -973.3535766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3926 1.6688 -2.5683 7.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7324 -134.2982 -128.2113 20.8626 6.7547 -9.3334

JOB |

Energies

Energy Value Units
SCF Done: -973.353576573 Eh

Energy Value Units
HF -973.3535766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3926 1.6688 -2.5683 7.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7324 -134.2982 -128.2113 20.8626 6.7547 -9.3334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.417238402 Eh

Energy Value Units
HF -973.4172384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3761 1.5753 -2.6178 7.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8353 -134.1774 -127.7453 20.7425 6.6904 -9.2862

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