GENERAL INFO

Title: imazethapyr_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431232
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: -973.324850649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0655 1.4493 -0.8607 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0753 -132.8607 -127.3877 -11.8785 1.0363 -7.0276

JOB |

Energies

Energy Value Units
SCF Done: -973.324850649 Eh
Zero-point correction 0.326698 Eh
Thermal correction to Energy 0.347583 Eh
Thermal correction to Enthalpy 0.348527 Eh
Thermal correction to Gibbs Free Energy 0.275095 Eh
Sum of electronic and zero-point Energies -972.998152 Eh
Sum of electronic and thermal Energies -972.977267 Eh
Sum of electronic and thermal Enthalpies -972.976323 Eh
Sum of electronic and thermal Free Energies -973.049756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0655 1.4493 -0.8607 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0753 -132.8607 -127.3877 -11.8785 1.0363 -7.0276

JOB |

Energies

Energy Value Units
SCF Done: -973.324850649 Eh

Energy Value Units
HF -973.3248506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0655 1.4493 -0.8607 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0753 -132.8607 -127.3877 -11.8785 1.0363 -7.0276

JOB |

Energies

Energy Value Units
SCF Done: -973.324850649 Eh

Energy Value Units
HF -973.3248506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0655 1.4493 -0.8607 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0753 -132.8607 -127.3877 -11.8785 1.0363 -7.0276

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.389809396 Eh

Energy Value Units
HF -973.3898094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0426 1.3685 -0.8911 5.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1450 -132.7148 -126.8740 -11.7745 0.9610 -6.9932

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