GENERAL INFO

Title: triafamone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430845
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: -1834.54821474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 0.0503 3.0058 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358

JOB |

Energies

Energy Value Units
SCF Done: -1834.54821474 Eh
Zero-point correction 0.279697 Eh
Thermal correction to Energy 0.305104 Eh
Thermal correction to Enthalpy 0.306048 Eh
Thermal correction to Gibbs Free Energy 0.223621 Eh
Sum of electronic and zero-point Energies -1834.268518 Eh
Sum of electronic and thermal Energies -1834.243111 Eh
Sum of electronic and thermal Enthalpies -1834.242167 Eh
Sum of electronic and thermal Free Energies -1834.324594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 0.0503 3.0058 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358

JOB |

Energies

Energy Value Units
SCF Done: -1834.54821474 Eh

Energy Value Units
HF -1834.5482147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 0.0503 3.0058 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358

JOB |

Energies

Energy Value Units
SCF Done: -1834.54821474 Eh

Energy Value Units
HF -1834.5482147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 0.0503 3.0058 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.70052517 Eh

Energy Value Units
HF -1834.7005252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2202 0.0396 3.0654 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5404 -150.2080 -163.4573 -5.1321 -4.9625 -6.1168

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