GENERAL INFO

Title: tritosulfuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430758
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9F6N5O4S
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: -2073.26486460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5144 -1.0580 4.9591 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108

JOB |

Energies

Energy Value Units
SCF Done: -2073.26486460 Eh
Zero-point correction 0.239833 Eh
Thermal correction to Energy 0.265436 Eh
Thermal correction to Enthalpy 0.266380 Eh
Thermal correction to Gibbs Free Energy 0.181375 Eh
Sum of electronic and zero-point Energies -2073.025031 Eh
Sum of electronic and thermal Energies -2072.999429 Eh
Sum of electronic and thermal Enthalpies -2072.998484 Eh
Sum of electronic and thermal Free Energies -2073.083489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5144 -1.0580 4.9591 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108

JOB |

Energies

Energy Value Units
SCF Done: -2073.26486460 Eh

Energy Value Units
HF -2073.2648646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5144 -1.0580 4.9591 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108

JOB |

Energies

Energy Value Units
SCF Done: -2073.26486460 Eh

Energy Value Units
HF -2073.2648646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5144 -1.0580 4.9591 6.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.43079096 Eh

Energy Value Units
HF -2073.430791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1970 -0.8337 4.7596 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9575 -173.8396 -170.5063 -6.4477 33.8710 -9.1448

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