GENERAL INFO

Title: imazethapyr_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431229
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

JOB |

Energies

Energy Value Units
SCF Done: -973.326270098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.7963 -1.3835 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5705 -130.1480 -128.6856 15.8866 4.7100 -5.7193

JOB |

Energies

Energy Value Units
SCF Done: -973.326270098 Eh
Zero-point correction 0.326917 Eh
Thermal correction to Energy 0.347641 Eh
Thermal correction to Enthalpy 0.348585 Eh
Thermal correction to Gibbs Free Energy 0.276727 Eh
Sum of electronic and zero-point Energies -972.999353 Eh
Sum of electronic and thermal Energies -972.978629 Eh
Sum of electronic and thermal Enthalpies -972.977685 Eh
Sum of electronic and thermal Free Energies -973.049543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.7963 -1.3835 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5705 -130.1480 -128.6856 15.8866 4.7100 -5.7193

JOB |

Energies

Energy Value Units
SCF Done: -973.326270098 Eh

Energy Value Units
HF -973.3262701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.7963 -1.3835 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5705 -130.1480 -128.6856 15.8866 4.7100 -5.7193

JOB |

Energies

Energy Value Units
SCF Done: -973.326270098 Eh

Energy Value Units
HF -973.3262701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4863 0.7963 -1.3835 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5705 -130.1480 -128.6856 15.8866 4.7100 -5.7193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.391257974 Eh

Energy Value Units
HF -973.391258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4627 0.7290 -1.3954 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6635 -129.9989 -128.1833 15.7324 4.6033 -5.6704

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