GENERAL INFO

Title: cinosulfuron_CONF255_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431487
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
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: -1782.01845414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5626 6.8461 -7.1923 11.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1169 -176.4837 -169.6922 -8.2522 20.3873 -10.8019

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845413 Eh
Zero-point correction 0.358397 Eh
Thermal correction to Energy 0.385355 Eh
Thermal correction to Enthalpy 0.386300 Eh
Thermal correction to Gibbs Free Energy 0.300557 Eh
Sum of electronic and zero-point Energies -1781.660057 Eh
Sum of electronic and thermal Energies -1781.633099 Eh
Sum of electronic and thermal Enthalpies -1781.632155 Eh
Sum of electronic and thermal Free Energies -1781.717897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5626 6.8461 -7.1923 11.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1169 -176.4837 -169.6922 -8.2522 20.3873 -10.8019

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845414 Eh

Energy Value Units
HF -1782.0184541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5626 6.8461 -7.1923 11.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1169 -176.4837 -169.6922 -8.2522 20.3873 -10.8019

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845414 Eh

Energy Value Units
HF -1782.0184541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5626 6.8461 -7.1923 11.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1169 -176.4837 -169.6922 -8.2522 20.3873 -10.8019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.16749045 Eh

Energy Value Units
HF -1782.1674904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6423 6.7082 -6.8954 11.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2388 -175.2712 -168.5031 -8.4615 19.5742 -10.2007

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