GENERAL INFO

Title: pyrithiobac-Na_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430939
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: -1771.15657360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 0.7163 3.0087 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6061 -121.7052 -130.1080 -13.0089 -5.8611 10.4324

JOB |

Energies

Energy Value Units
SCF Done: -1771.15657360 Eh
Zero-point correction 0.226645 Eh
Thermal correction to Energy 0.246744 Eh
Thermal correction to Enthalpy 0.247688 Eh
Thermal correction to Gibbs Free Energy 0.175443 Eh
Sum of electronic and zero-point Energies -1770.929928 Eh
Sum of electronic and thermal Energies -1770.909830 Eh
Sum of electronic and thermal Enthalpies -1770.908886 Eh
Sum of electronic and thermal Free Energies -1770.981130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 0.7163 3.0087 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6061 -121.7052 -130.1080 -13.0089 -5.8611 10.4324

JOB |

Energies

Energy Value Units
SCF Done: -1771.15657360 Eh

Energy Value Units
HF -1771.1565736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 0.7163 3.0087 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6061 -121.7052 -130.1080 -13.0089 -5.8611 10.4324

JOB |

Energies

Energy Value Units
SCF Done: -1771.15657360 Eh

Energy Value Units
HF -1771.1565736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 0.7163 3.0087 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6061 -121.7052 -130.1080 -13.0089 -5.8611 10.4324

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.23358303 Eh

Energy Value Units
HF -1771.233583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 0.7501 2.9697 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4439 -120.9074 -129.8494 -12.0028 -6.2508 9.9721

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