GENERAL INFO

Title: triafamone_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430846
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: -1834.54828009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 -2.0395 3.2940 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4749 -163.3786 -163.3221 -10.8892 -3.6150 -5.0592

JOB |

Energies

Energy Value Units
SCF Done: -1834.54828009 Eh
Zero-point correction 0.279764 Eh
Thermal correction to Energy 0.305173 Eh
Thermal correction to Enthalpy 0.306117 Eh
Thermal correction to Gibbs Free Energy 0.223703 Eh
Sum of electronic and zero-point Energies -1834.268516 Eh
Sum of electronic and thermal Energies -1834.243107 Eh
Sum of electronic and thermal Enthalpies -1834.242163 Eh
Sum of electronic and thermal Free Energies -1834.324577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 -2.0395 3.2940 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4749 -163.3786 -163.3221 -10.8892 -3.6150 -5.0592

JOB |

Energies

Energy Value Units
SCF Done: -1834.54828009 Eh

Energy Value Units
HF -1834.5482801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 -2.0395 3.2940 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4749 -163.3786 -163.3221 -10.8892 -3.6150 -5.0592

JOB |

Energies

Energy Value Units
SCF Done: -1834.54828009 Eh

Energy Value Units
HF -1834.5482801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 -2.0395 3.2940 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4749 -163.3786 -163.3221 -10.8892 -3.6150 -5.0592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.70020813 Eh

Energy Value Units
HF -1834.7002081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0564 -1.9138 3.3378 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0254 -162.2943 -162.2119 -10.6377 -3.4859 -5.1419

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