GENERAL INFO

Title: triaziflam_CONF178_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293752
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H24FN5O
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1111.52533323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -0.1888 2.9140 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9864 -134.1892 -129.7044 2.8573 -11.5242 -1.4267

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Energies

Energy Value Units
SCF Done: -1111.52533323 Eh
Zero-point correction 0.397510 Eh
Thermal correction to Energy 0.422983 Eh
Thermal correction to Enthalpy 0.423927 Eh
Thermal correction to Gibbs Free Energy 0.338390 Eh
Sum of electronic and zero-point Energies -1111.127824 Eh
Sum of electronic and thermal Energies -1111.102350 Eh
Sum of electronic and thermal Enthalpies -1111.101406 Eh
Sum of electronic and thermal Free Energies -1111.186943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -0.1888 2.9140 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9864 -134.1892 -129.7044 2.8573 -11.5242 -1.4267

JOB |

Energies

Energy Value Units
SCF Done: -1111.52533323 Eh

Energy Value Units
HF -1111.5253332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -0.1888 2.9140 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9864 -134.1892 -129.7043 2.8573 -11.5242 -1.4267

JOB |

Energies

Energy Value Units
SCF Done: -1111.52533323 Eh

Energy Value Units
HF -1111.5253332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -0.1888 2.9140 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9864 -134.1892 -129.7043 2.8573 -11.5242 -1.4267

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.59852694 Eh

Energy Value Units
HF -1111.5985269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -0.3323 2.8121 2.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2482 -133.9486 -129.3305 2.7460 -11.4690 -1.4752

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