GENERAL INFO

Title: pyrithiobac-Na_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430936
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11ClN2O4S
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: -1771.15632542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 4.3367 1.3538 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7647 -137.7638 -122.9546 -22.5580 -9.3420 5.9849

JOB |

Energies

Energy Value Units
SCF Done: -1771.15632542 Eh
Zero-point correction 0.226654 Eh
Thermal correction to Energy 0.246741 Eh
Thermal correction to Enthalpy 0.247686 Eh
Thermal correction to Gibbs Free Energy 0.175449 Eh
Sum of electronic and zero-point Energies -1770.929672 Eh
Sum of electronic and thermal Energies -1770.909584 Eh
Sum of electronic and thermal Enthalpies -1770.908640 Eh
Sum of electronic and thermal Free Energies -1770.980876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 4.3367 1.3538 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7647 -137.7638 -122.9546 -22.5580 -9.3420 5.9849

JOB |

Energies

Energy Value Units
SCF Done: -1771.15632542 Eh

Energy Value Units
HF -1771.1563254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 4.3367 1.3538 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7647 -137.7638 -122.9546 -22.5580 -9.3420 5.9849

JOB |

Energies

Energy Value Units
SCF Done: -1771.15632542 Eh

Energy Value Units
HF -1771.1563254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8846 4.3367 1.3538 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7647 -137.7638 -122.9546 -22.5580 -9.3420 5.9849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.23335819 Eh

Energy Value Units
HF -1771.2333582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9723 4.4371 1.2784 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7736 -137.1478 -122.6087 -21.7481 -9.7213 5.5209

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