GENERAL INFO

Title: triasulfuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430819
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.84393441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 9.1305 1.6814 9.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332

JOB |

Energies

Energy Value Units
SCF Done: -2051.84393441 Eh
Zero-point correction 0.311217 Eh
Thermal correction to Energy 0.336013 Eh
Thermal correction to Enthalpy 0.336958 Eh
Thermal correction to Gibbs Free Energy 0.255185 Eh
Sum of electronic and zero-point Energies -2051.532718 Eh
Sum of electronic and thermal Energies -2051.507921 Eh
Sum of electronic and thermal Enthalpies -2051.506977 Eh
Sum of electronic and thermal Free Energies -2051.588750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 9.1305 1.6814 9.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332

JOB |

Energies

Energy Value Units
SCF Done: -2051.84393441 Eh

Energy Value Units
HF -2051.8439344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 9.1305 1.6814 9.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332

JOB |

Energies

Energy Value Units
SCF Done: -2051.84393441 Eh

Energy Value Units
HF -2051.8439344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 9.1305 1.6814 9.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3881 -161.7661 -167.3934 29.8981 3.2905 5.0332

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98296774 Eh

Energy Value Units
HF -2051.9829677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3157 8.8979 1.8146 9.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8438 -160.9326 -166.1251 29.0771 3.1082 4.8926

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