GENERAL INFO

Title: triaziflam_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371996
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: -1111.53053452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4043 -1.6053 1.6477 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3228 -138.1412 -131.4173 -1.1213 -12.4376 10.9953

JOB |

Energies

Energy Value Units
SCF Done: -1111.53053452 Eh
Zero-point correction 0.398216 Eh
Thermal correction to Energy 0.423068 Eh
Thermal correction to Enthalpy 0.424012 Eh
Thermal correction to Gibbs Free Energy 0.343912 Eh
Sum of electronic and zero-point Energies -1111.132319 Eh
Sum of electronic and thermal Energies -1111.107467 Eh
Sum of electronic and thermal Enthalpies -1111.106523 Eh
Sum of electronic and thermal Free Energies -1111.186623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4043 -1.6053 1.6477 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3228 -138.1412 -131.4173 -1.1213 -12.4376 10.9953

JOB |

Energies

Energy Value Units
SCF Done: -1111.53053452 Eh

Energy Value Units
HF -1111.5305345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4043 -1.6053 1.6477 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3228 -138.1412 -131.4173 -1.1213 -12.4376 10.9953

JOB |

Energies

Energy Value Units
SCF Done: -1111.53053452 Eh

Energy Value Units
HF -1111.5305345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4043 -1.6053 1.6477 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3228 -138.1412 -131.4173 -1.1213 -12.4376 10.9953

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.60331803 Eh

Energy Value Units
HF -1111.603318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3690 -1.6426 1.4810 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9015 -137.7982 -131.3053 -1.0123 -12.0718 10.8658

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