GENERAL INFO

Title: triaziflam_CONF294_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372006
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

JOB |

Energies

Energy Value Units
SCF Done: -1111.50142277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 2.7690 0.9071 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9927 -143.9405 -137.2514 16.0862 5.7868 1.1412

JOB |

Energies

Energy Value Units
SCF Done: -1111.50142277 Eh
Zero-point correction 0.398142 Eh
Thermal correction to Energy 0.423998 Eh
Thermal correction to Enthalpy 0.424942 Eh
Thermal correction to Gibbs Free Energy 0.336619 Eh
Sum of electronic and zero-point Energies -1111.103281 Eh
Sum of electronic and thermal Energies -1111.077425 Eh
Sum of electronic and thermal Enthalpies -1111.076481 Eh
Sum of electronic and thermal Free Energies -1111.164804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 2.7690 0.9071 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9927 -143.9405 -137.2514 16.0862 5.7868 1.1412

JOB |

Energies

Energy Value Units
SCF Done: -1111.50142277 Eh

Energy Value Units
HF -1111.5014228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 2.7690 0.9071 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9926 -143.9405 -137.2514 16.0861 5.7868 1.1412

JOB |

Energies

Energy Value Units
SCF Done: -1111.50142277 Eh

Energy Value Units
HF -1111.5014228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 2.7690 0.9071 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9926 -143.9405 -137.2514 16.0861 5.7868 1.1412

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.57700152 Eh

Energy Value Units
HF -1111.5770015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 2.7389 0.8622 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7412 -143.3059 -137.2395 15.3154 5.8443 1.1001

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