GENERAL INFO

Title: triasulfuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430820
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: -2051.84399335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0632 9.3147 1.7917 9.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9820 -161.5374 -167.5718 -28.8840 -3.2075 4.8260

JOB |

Energies

Energy Value Units
SCF Done: -2051.84399335 Eh
Zero-point correction 0.311255 Eh
Thermal correction to Energy 0.336013 Eh
Thermal correction to Enthalpy 0.336957 Eh
Thermal correction to Gibbs Free Energy 0.255533 Eh
Sum of electronic and zero-point Energies -2051.532738 Eh
Sum of electronic and thermal Energies -2051.507980 Eh
Sum of electronic and thermal Enthalpies -2051.507036 Eh
Sum of electronic and thermal Free Energies -2051.588461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0632 9.3147 1.7917 9.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9821 -161.5374 -167.5718 -28.8839 -3.2076 4.8260

JOB |

Energies

Energy Value Units
SCF Done: -2051.84399335 Eh

Energy Value Units
HF -2051.8439933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0632 9.3147 1.7917 9.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9820 -161.5374 -167.5718 -28.8840 -3.2076 4.8260

JOB |

Energies

Energy Value Units
SCF Done: -2051.84399335 Eh

Energy Value Units
HF -2051.8439933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0632 9.3147 1.7917 9.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9820 -161.5374 -167.5718 -28.8840 -3.2076 4.8260

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98302145 Eh

Energy Value Units
HF -2051.9830215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 9.0677 1.9146 9.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4694 -160.7169 -166.2830 -28.1317 -3.0478 4.7061

Report data Creative Commons License
This HTML file Creative Commons License