GENERAL INFO

Title: cinosulfuron_CONF260_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431486
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: -1782.01845404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5604 6.8504 -7.1917 11.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1115 -176.4761 -169.7033 8.2585 -20.3825 -10.8058

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845404 Eh
Zero-point correction 0.358397 Eh
Thermal correction to Energy 0.385355 Eh
Thermal correction to Enthalpy 0.386299 Eh
Thermal correction to Gibbs Free Energy 0.300564 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 -1781.717890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5604 6.8504 -7.1917 11.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1115 -176.4761 -169.7033 8.2585 -20.3825 -10.8058

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845404 Eh

Energy Value Units
HF -1782.018454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5604 6.8504 -7.1917 11.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1115 -176.4761 -169.7033 8.2585 -20.3825 -10.8058

JOB |

Energies

Energy Value Units
SCF Done: -1782.01845404 Eh

Energy Value Units
HF -1782.018454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5604 6.8504 -7.1917 11.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1115 -176.4761 -169.7033 8.2585 -20.3825 -10.8058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.16749007 Eh

Energy Value Units
HF -1782.1674901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6402 6.7124 -6.8948 11.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2337 -175.2639 -168.5139 8.4676 -19.5696 -10.2044

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