GENERAL INFO

Title: imazethapyr_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431230
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: -973.325537034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8630 0.6658 1.2076 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9239 -131.1486 -128.4556 -16.8287 3.3849 6.5093

JOB |

Energies

Energy Value Units
SCF Done: -973.325537034 Eh
Zero-point correction 0.326742 Eh
Thermal correction to Energy 0.347563 Eh
Thermal correction to Enthalpy 0.348507 Eh
Thermal correction to Gibbs Free Energy 0.276006 Eh
Sum of electronic and zero-point Energies -972.998795 Eh
Sum of electronic and thermal Energies -972.977974 Eh
Sum of electronic and thermal Enthalpies -972.977030 Eh
Sum of electronic and thermal Free Energies -973.049531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8630 0.6658 1.2076 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9239 -131.1486 -128.4556 -16.8287 3.3849 6.5093

JOB |

Energies

Energy Value Units
SCF Done: -973.325537034 Eh

Energy Value Units
HF -973.325537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8630 0.6658 1.2076 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9239 -131.1486 -128.4556 -16.8287 3.3849 6.5093

JOB |

Energies

Energy Value Units
SCF Done: -973.325537034 Eh

Energy Value Units
HF -973.325537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8630 0.6658 1.2076 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9239 -131.1486 -128.4556 -16.8287 3.3849 6.5093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.390510300 Eh

Energy Value Units
HF -973.3905103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8273 0.5999 1.2214 5.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9642 -131.0234 -127.9593 -16.6138 3.3195 6.4369

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