GENERAL INFO

Title: florasulam_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431409
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: -1659.52159545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2218 7.9244 2.3163 9.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0658 -140.0360 -144.7593 2.6770 12.3970 -3.5352

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 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 0.157857 Eh
Sum of electronic and zero-point Energies -1659.312515 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 -1659.363738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2218 7.9244 2.3163 9.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0658 -140.0360 -144.7593 2.6770 12.3970 -3.5352

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2218 7.9244 2.3163 9.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0658 -140.0360 -144.7593 2.6770 12.3970 -3.5352

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2218 7.9244 2.3163 9.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0658 -140.0360 -144.7593 2.6770 12.3970 -3.5352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.66527395 Eh

Energy Value Units
HF -1659.6652739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0144 7.5690 2.2446 8.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3075 -139.1332 -143.4776 2.3892 11.8176 -3.8368

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