GENERAL INFO

Title: flazasulfuron_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431411
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12F3N5O5S
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: -1850.68126098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 -5.2740 7.4042 9.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9815 -154.1788 -176.6640 10.7102 -30.5198 -1.5767

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Energies

Energy Value Units
SCF Done: -1850.68126098 Eh
Zero-point correction 0.267127 Eh
Thermal correction to Energy 0.291825 Eh
Thermal correction to Enthalpy 0.292769 Eh
Thermal correction to Gibbs Free Energy 0.211281 Eh
Sum of electronic and zero-point Energies -1850.414134 Eh
Sum of electronic and thermal Energies -1850.389436 Eh
Sum of electronic and thermal Enthalpies -1850.388492 Eh
Sum of electronic and thermal Free Energies -1850.469980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 -5.2740 7.4042 9.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9815 -154.1788 -176.6640 10.7102 -30.5198 -1.5767

JOB |

Energies

Energy Value Units
SCF Done: -1850.68126098 Eh

Energy Value Units
HF -1850.681261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 -5.2740 7.4042 9.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9815 -154.1788 -176.6640 10.7102 -30.5198 -1.5767

JOB |

Energies

Energy Value Units
SCF Done: -1850.68126098 Eh

Energy Value Units
HF -1850.681261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8419 -5.2740 7.4042 9.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9815 -154.1788 -176.6640 10.7102 -30.5198 -1.5767

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.83302091 Eh

Energy Value Units
HF -1850.8330209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1816 -4.9553 7.3401 9.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3495 -153.0365 -175.0538 10.5850 -29.5804 -1.4278

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