GENERAL INFO

Title: chlorsulfuron_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431504
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: -1897.93605319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -3.3179 5.8888 6.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0823 -149.2778 -152.0550 2.6633 -23.3714 -4.8584

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605319 Eh
Zero-point correction 0.249220 Eh
Thermal correction to Energy 0.270534 Eh
Thermal correction to Enthalpy 0.271478 Eh
Thermal correction to Gibbs Free Energy 0.197147 Eh
Sum of electronic and zero-point Energies -1897.686834 Eh
Sum of electronic and thermal Energies -1897.665519 Eh
Sum of electronic and thermal Enthalpies -1897.664575 Eh
Sum of electronic and thermal Free Energies -1897.738906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -3.3179 5.8888 6.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0823 -149.2778 -152.0550 2.6633 -23.3714 -4.8584

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605319 Eh

Energy Value Units
HF -1897.9360532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -3.3179 5.8888 6.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0823 -149.2778 -152.0550 2.6633 -23.3714 -4.8584

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605319 Eh

Energy Value Units
HF -1897.9360532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 -3.3179 5.8888 6.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0823 -149.2778 -152.0550 2.6633 -23.3714 -4.8584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.06661491 Eh

Energy Value Units
HF -1898.0666149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7476 -3.0949 5.7428 6.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2777 -148.0118 -151.0441 2.7647 -22.7182 -4.6876

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