GENERAL INFO

Title: tritosulfuron_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430761
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: -2073.26502831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -2.9834 2.8413 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7840 -168.6240 -181.3186 28.0572 -16.6244 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -2073.26502831 Eh
Zero-point correction 0.239578 Eh
Thermal correction to Energy 0.265230 Eh
Thermal correction to Enthalpy 0.266174 Eh
Thermal correction to Gibbs Free Energy 0.181305 Eh
Sum of electronic and zero-point Energies -2073.025450 Eh
Sum of electronic and thermal Energies -2072.999798 Eh
Sum of electronic and thermal Enthalpies -2072.998854 Eh
Sum of electronic and thermal Free Energies -2073.083723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -2.9834 2.8413 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7840 -168.6240 -181.3186 28.0572 -16.6244 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -2073.26502831 Eh

Energy Value Units
HF -2073.2650283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -2.9834 2.8413 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7840 -168.6240 -181.3186 28.0572 -16.6244 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -2073.26502831 Eh

Energy Value Units
HF -2073.2650283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -2.9834 2.8413 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7840 -168.6240 -181.3186 28.0572 -16.6244 0.0393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.43066133 Eh

Energy Value Units
HF -2073.4306613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4666 -2.7643 2.8916 6.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7809 -167.1465 -179.4885 27.3843 -16.1646 0.2391

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