GENERAL INFO

Title: imazapyr_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431253
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15N3O3
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: -894.667425511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 0.7152 -1.2585 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3769 -116.7498 -115.6215 15.7162 4.4571 -6.2889

JOB |

Energies

Energy Value Units
SCF Done: -894.667425511 Eh
Zero-point correction 0.270711 Eh
Thermal correction to Energy 0.288465 Eh
Thermal correction to Enthalpy 0.289410 Eh
Thermal correction to Gibbs Free Energy 0.224866 Eh
Sum of electronic and zero-point Energies -894.396715 Eh
Sum of electronic and thermal Energies -894.378960 Eh
Sum of electronic and thermal Enthalpies -894.378016 Eh
Sum of electronic and thermal Free Energies -894.442560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 0.7152 -1.2585 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3769 -116.7498 -115.6215 15.7162 4.4571 -6.2889

JOB |

Energies

Energy Value Units
SCF Done: -894.667425511 Eh

Energy Value Units
HF -894.6674255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 0.7152 -1.2585 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3769 -116.7498 -115.6215 15.7162 4.4571 -6.2889

JOB |

Energies

Energy Value Units
SCF Done: -894.667425511 Eh

Energy Value Units
HF -894.6674255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 0.7152 -1.2585 4.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3769 -116.7498 -115.6215 15.7162 4.4571 -6.2889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.727844428 Eh

Energy Value Units
HF -894.7278444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6966 0.6467 -1.2708 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5546 -116.6148 -115.1472 15.5603 4.3859 -6.2190

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