GENERAL INFO

Title: flumetsulam_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431355
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: -1485.06534135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7647 14.0647 1.8574 16.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7766 -136.0867 -132.6181 -2.3209 18.2618 4.3399

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534135 Eh
Zero-point correction 0.211356 Eh
Thermal correction to Energy 0.229739 Eh
Thermal correction to Enthalpy 0.230684 Eh
Thermal correction to Gibbs Free Energy 0.162938 Eh
Sum of electronic and zero-point Energies -1484.853985 Eh
Sum of electronic and thermal Energies -1484.835602 Eh
Sum of electronic and thermal Enthalpies -1484.834658 Eh
Sum of electronic and thermal Free Energies -1484.902403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7647 14.0647 1.8574 16.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7766 -136.0867 -132.6181 -2.3209 18.2618 4.3399

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534135 Eh

Energy Value Units
HF -1485.0653414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7647 14.0647 1.8574 16.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7766 -136.0867 -132.6181 -2.3209 18.2618 4.3399

JOB |

Energies

Energy Value Units
SCF Done: -1485.06534135 Eh

Energy Value Units
HF -1485.0653414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7647 14.0647 1.8574 16.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7766 -136.0867 -132.6181 -2.3209 18.2618 4.3399

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1485.19218560 Eh

Energy Value Units
HF -1485.1921856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5425 13.6200 1.7492 15.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0396 -135.2907 -131.4531 -1.6404 17.8555 4.3427

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