GENERAL INFO

Title: imazethapyr_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431231
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: -973.325264198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7088 1.2322 1.2186 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1551 -134.7846 -128.3978 -13.4295 2.3106 7.1109

JOB |

Energies

Energy Value Units
SCF Done: -973.325264198 Eh
Zero-point correction 0.326792 Eh
Thermal correction to Energy 0.347585 Eh
Thermal correction to Enthalpy 0.348529 Eh
Thermal correction to Gibbs Free Energy 0.276481 Eh
Sum of electronic and zero-point Energies -972.998472 Eh
Sum of electronic and thermal Energies -972.977679 Eh
Sum of electronic and thermal Enthalpies -972.976735 Eh
Sum of electronic and thermal Free Energies -973.048783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7088 1.2322 1.2186 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1551 -134.7846 -128.3978 -13.4295 2.3106 7.1109

JOB |

Energies

Energy Value Units
SCF Done: -973.325264198 Eh

Energy Value Units
HF -973.3252642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7088 1.2322 1.2186 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1552 -134.7846 -128.3978 -13.4295 2.3106 7.1109

JOB |

Energies

Energy Value Units
SCF Done: -973.325264198 Eh

Energy Value Units
HF -973.3252642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7088 1.2322 1.2186 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1552 -134.7846 -128.3978 -13.4295 2.3106 7.1109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.390236980 Eh

Energy Value Units
HF -973.390237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6819 1.1515 1.2310 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2356 -134.6250 -127.9038 -13.3081 2.2540 7.0282

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