GENERAL INFO

Title: flucarbazone-Na_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431394
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: -1832.39268026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7153 2.7407 5.4578 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2253 -163.0316 -156.1097 3.5011 12.5899 -1.2599

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268026 Eh
Zero-point correction 0.250179 Eh
Thermal correction to Energy 0.274418 Eh
Thermal correction to Enthalpy 0.275362 Eh
Thermal correction to Gibbs Free Energy 0.193475 Eh
Sum of electronic and zero-point Energies -1832.142502 Eh
Sum of electronic and thermal Energies -1832.118262 Eh
Sum of electronic and thermal Enthalpies -1832.117318 Eh
Sum of electronic and thermal Free Energies -1832.199206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7153 2.7407 5.4578 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2253 -163.0316 -156.1097 3.5011 12.5899 -1.2599

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268026 Eh

Energy Value Units
HF -1832.3926803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7153 2.7407 5.4578 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2253 -163.0316 -156.1097 3.5011 12.5899 -1.2599

JOB |

Energies

Energy Value Units
SCF Done: -1832.39268026 Eh

Energy Value Units
HF -1832.3926803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7153 2.7407 5.4578 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2253 -163.0316 -156.1097 3.5011 12.5899 -1.2599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1832.54894575 Eh

Energy Value Units
HF -1832.5489457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8806 2.7539 5.1815 7.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6658 -161.7357 -155.0795 3.4655 11.8633 -1.2356

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