GENERAL INFO

Title: flumetsulam_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9F2N5O2S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7631 14.0652 1.8569 16.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534140 Eh
Zero-point correction 0.211344 Eh
Thermal correction to Energy 0.229734 Eh
Thermal correction to Enthalpy 0.230678 Eh
Thermal correction to Gibbs Free Energy 0.162880 Eh
Sum of electronic and zero-point Energies -1484.853997 Eh
Sum of electronic and thermal Energies -1484.835608 Eh
Sum of electronic and thermal Enthalpies -1484.834664 Eh
Sum of electronic and thermal Free Energies -1484.902461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7631 14.0652 1.8569 16.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534140 Eh

Energy Value Units
HF -1485.0653414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7631 14.0652 1.8569 16.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534140 Eh

Energy Value Units
HF -1485.0653414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7631 14.0652 1.8569 16.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.19218719 Eh

Energy Value Units
HF -1485.1921872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5408 13.6206 1.7486 15.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0312 -135.2905 -131.4563 1.6416 -17.8638 4.3460

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