GENERAL INFO

Title: florasulam_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431405
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H8F3N5O3S
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: -1659.52159543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 7.9239 2.3170 9.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0567 -140.0380 -144.7609 2.6785 12.3984 -3.5364

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159543 Eh
Zero-point correction 0.209080 Eh
Thermal correction to Energy 0.229341 Eh
Thermal correction to Enthalpy 0.230285 Eh
Thermal correction to Gibbs Free Energy 0.157856 Eh
Sum of electronic and zero-point Energies -1659.312516 Eh
Sum of electronic and thermal Energies -1659.292255 Eh
Sum of electronic and thermal Enthalpies -1659.291311 Eh
Sum of electronic and thermal Free Energies -1659.363739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 7.9239 2.3170 9.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0567 -140.0380 -144.7609 2.6785 12.3984 -3.5364

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159543 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 7.9239 2.3170 9.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0567 -140.0380 -144.7609 2.6785 12.3984 -3.5364

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159543 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 7.9239 2.3170 9.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0567 -140.0380 -144.7609 2.6785 12.3984 -3.5364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.66527268 Eh

Energy Value Units
HF -1659.6652727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 7.5685 2.2453 8.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2989 -139.1350 -143.4790 2.3906 11.8189 -3.8380

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