GENERAL INFO

Title: chlorsulfuron_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431503
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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: -1897.93605401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -3.3509 5.9152 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3777 -149.1409 -152.0363 2.6254 -23.2083 -4.9133

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Energies

Energy Value Units
SCF Done: -1897.93605401 Eh
Zero-point correction 0.249230 Eh
Thermal correction to Energy 0.270548 Eh
Thermal correction to Enthalpy 0.271492 Eh
Thermal correction to Gibbs Free Energy 0.197067 Eh
Sum of electronic and zero-point Energies -1897.686824 Eh
Sum of electronic and thermal Energies -1897.665506 Eh
Sum of electronic and thermal Enthalpies -1897.664562 Eh
Sum of electronic and thermal Free Energies -1897.738987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -3.3509 5.9152 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3777 -149.1409 -152.0363 2.6254 -23.2083 -4.9133

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605401 Eh

Energy Value Units
HF -1897.936054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -3.3509 5.9152 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3777 -149.1409 -152.0363 2.6254 -23.2083 -4.9133

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605401 Eh

Energy Value Units
HF -1897.936054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 -3.3509 5.9152 6.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3777 -149.1409 -152.0363 2.6254 -23.2083 -4.9133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.06662366 Eh

Energy Value Units
HF -1898.0666237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -3.1235 5.7691 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5317 -147.8869 -151.0263 2.7371 -22.5598 -4.7387

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