GENERAL INFO

Title: triaziflam_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371997
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

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Energies

Energy Value Units
SCF Done: -1111.53040392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 5.1163 -1.0572 5.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2342 -127.5719 -148.5549 -8.7185 16.2216 11.9994

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Energies

Energy Value Units
SCF Done: -1111.53040392 Eh
Zero-point correction 0.397707 Eh
Thermal correction to Energy 0.422995 Eh
Thermal correction to Enthalpy 0.423939 Eh
Thermal correction to Gibbs Free Energy 0.340021 Eh
Sum of electronic and zero-point Energies -1111.132697 Eh
Sum of electronic and thermal Energies -1111.107409 Eh
Sum of electronic and thermal Enthalpies -1111.106465 Eh
Sum of electronic and thermal Free Energies -1111.190383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 5.1163 -1.0572 5.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2342 -127.5719 -148.5549 -8.7185 16.2216 11.9994

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Energies

Energy Value Units
SCF Done: -1111.53040392 Eh

Energy Value Units
HF -1111.5304039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 5.1163 -1.0572 5.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2342 -127.5719 -148.5549 -8.7184 16.2216 11.9994

JOB |

Energies

Energy Value Units
SCF Done: -1111.53040392 Eh

Energy Value Units
HF -1111.5304039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 5.1163 -1.0572 5.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2342 -127.5719 -148.5549 -8.7185 16.2216 11.9994

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.60344567 Eh

Energy Value Units
HF -1111.6034457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 5.0656 -1.1001 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0085 -127.4126 -147.9474 -8.3832 15.8396 11.5047

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