GENERAL INFO

Title: flucarbazone-Na_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431393
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11F3N4O6S
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: -1832.39268016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 2.7417 5.4566 7.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2041 -163.0309 -156.1165 3.4967 12.5867 -1.2610

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268016 Eh
Zero-point correction 0.250178 Eh
Thermal correction to Energy 0.274416 Eh
Thermal correction to Enthalpy 0.275360 Eh
Thermal correction to Gibbs Free Energy 0.193480 Eh
Sum of electronic and zero-point Energies -1832.142502 Eh
Sum of electronic and thermal Energies -1832.118264 Eh
Sum of electronic and thermal Enthalpies -1832.117320 Eh
Sum of electronic and thermal Free Energies -1832.199200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 2.7417 5.4566 7.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2041 -163.0309 -156.1165 3.4967 12.5867 -1.2610

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268016 Eh

Energy Value Units
HF -1832.3926802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 2.7417 5.4566 7.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2041 -163.0309 -156.1165 3.4967 12.5867 -1.2610

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268016 Eh

Energy Value Units
HF -1832.3926802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7136 2.7417 5.4566 7.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2041 -163.0309 -156.1165 3.4967 12.5867 -1.2610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1832.54894377 Eh

Energy Value Units
HF -1832.5489438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8790 2.7550 5.1804 7.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6456 -161.7348 -155.0860 3.4610 11.8602 -1.2368

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