GENERAL INFO

Title: triafamone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430847
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N4O5S
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: -1834.54696477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -0.0836 0.8579 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3944 -168.0962 -160.7211 8.5577 -1.8414 -11.6515

JOB |

Energies

Energy Value Units
SCF Done: -1834.54696477 Eh
Zero-point correction 0.279612 Eh
Thermal correction to Energy 0.305171 Eh
Thermal correction to Enthalpy 0.306115 Eh
Thermal correction to Gibbs Free Energy 0.223224 Eh
Sum of electronic and zero-point Energies -1834.267352 Eh
Sum of electronic and thermal Energies -1834.241794 Eh
Sum of electronic and thermal Enthalpies -1834.240850 Eh
Sum of electronic and thermal Free Energies -1834.323741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -0.0836 0.8579 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3944 -168.0962 -160.7211 8.5577 -1.8414 -11.6515

JOB |

Energies

Energy Value Units
SCF Done: -1834.54696477 Eh

Energy Value Units
HF -1834.5469648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -0.0836 0.8579 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3944 -168.0962 -160.7211 8.5577 -1.8414 -11.6515

JOB |

Energies

Energy Value Units
SCF Done: -1834.54696477 Eh

Energy Value Units
HF -1834.5469648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0633 -0.0836 0.8579 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3944 -168.0962 -160.7211 8.5577 -1.8414 -11.6515

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.69865875 Eh

Energy Value Units
HF -1834.6986588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8515 0.0244 0.7912 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8620 -167.4039 -159.3188 8.3166 -1.7211 -11.4531

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