GENERAL INFO

Title: triaziflam_CONF152_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372010
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: -1111.50251291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.7739 -1.7851 1.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1219 -138.3908 -134.4145 -1.9652 -6.8719 0.5261

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251291 Eh
Zero-point correction 0.398720 Eh
Thermal correction to Energy 0.424177 Eh
Thermal correction to Enthalpy 0.425121 Eh
Thermal correction to Gibbs Free Energy 0.336755 Eh
Sum of electronic and zero-point Energies -1111.103793 Eh
Sum of electronic and thermal Energies -1111.078336 Eh
Sum of electronic and thermal Enthalpies -1111.077392 Eh
Sum of electronic and thermal Free Energies -1111.165758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.7739 -1.7851 1.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1219 -138.3908 -134.4145 -1.9652 -6.8719 0.5262

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251291 Eh

Energy Value Units
HF -1111.5025129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.7739 -1.7851 1.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1219 -138.3908 -134.4145 -1.9652 -6.8719 0.5261

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251291 Eh

Energy Value Units
HF -1111.5025129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 -0.7739 -1.7851 1.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1219 -138.3908 -134.4145 -1.9652 -6.8719 0.5261

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.57777508 Eh

Energy Value Units
HF -1111.5777751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -0.8488 -1.6949 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3727 -138.2065 -134.1182 -1.9396 -6.8813 0.5772

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