GENERAL INFO

Title: imazethapyr_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431222
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: -973.353533970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7108 1.5562 2.1089 7.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7643 -134.5544 -129.6890 -20.1444 3.3314 11.0705

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Energies

Energy Value Units
SCF Done: -973.353533970 Eh
Zero-point correction 0.325859 Eh
Thermal correction to Energy 0.346702 Eh
Thermal correction to Enthalpy 0.347647 Eh
Thermal correction to Gibbs Free Energy 0.275192 Eh
Sum of electronic and zero-point Energies -973.027675 Eh
Sum of electronic and thermal Energies -973.006832 Eh
Sum of electronic and thermal Enthalpies -973.005887 Eh
Sum of electronic and thermal Free Energies -973.078342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7108 1.5562 2.1089 7.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7643 -134.5544 -129.6890 -20.1444 3.3314 11.0705

JOB |

Energies

Energy Value Units
SCF Done: -973.353533970 Eh

Energy Value Units
HF -973.353534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7108 1.5562 2.1089 7.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7643 -134.5544 -129.6890 -20.1444 3.3314 11.0705

JOB |

Energies

Energy Value Units
SCF Done: -973.353533970 Eh

Energy Value Units
HF -973.353534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7108 1.5562 2.1089 7.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7643 -134.5544 -129.6890 -20.1444 3.3314 11.0705

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.417201903 Eh

Energy Value Units
HF -973.4172019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6984 1.4609 2.1432 7.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8853 -134.4314 -129.2240 -20.0320 3.2641 11.0218

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