GENERAL INFO

Title: triafamone_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430843
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: -1834.54616458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 -1.9489 -4.6153 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -1834.54616458 Eh
Zero-point correction 0.279593 Eh
Thermal correction to Energy 0.305049 Eh
Thermal correction to Enthalpy 0.305993 Eh
Thermal correction to Gibbs Free Energy 0.223284 Eh
Sum of electronic and zero-point Energies -1834.266571 Eh
Sum of electronic and thermal Energies -1834.241116 Eh
Sum of electronic and thermal Enthalpies -1834.240171 Eh
Sum of electronic and thermal Free Energies -1834.322880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 -1.9489 -4.6153 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -1834.54616458 Eh

Energy Value Units
HF -1834.5461646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 -1.9489 -4.6153 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -1834.54616458 Eh

Energy Value Units
HF -1834.5461646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 -1.9489 -4.6153 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.69843367 Eh

Energy Value Units
HF -1834.6984337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 -1.8620 -4.5691 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0366 -158.2355 -159.5095 -9.4543 0.9956 1.4724

Report data Creative Commons License
This HTML file Creative Commons License