GENERAL INFO

Title: cinosulfuron_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431485
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: -1782.01857767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4603 10.6716 -0.0775 11.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4047 -162.5127 -181.1706 -18.9530 13.2143 0.9924

JOB |

Energies

Energy Value Units
SCF Done: -1782.01857767 Eh
Zero-point correction 0.358005 Eh
Thermal correction to Energy 0.385059 Eh
Thermal correction to Enthalpy 0.386004 Eh
Thermal correction to Gibbs Free Energy 0.299754 Eh
Sum of electronic and zero-point Energies -1781.660572 Eh
Sum of electronic and thermal Energies -1781.633518 Eh
Sum of electronic and thermal Enthalpies -1781.632574 Eh
Sum of electronic and thermal Free Energies -1781.718824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4603 10.6716 -0.0775 11.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4047 -162.5127 -181.1706 -18.9530 13.2143 0.9924

JOB |

Energies

Energy Value Units
SCF Done: -1782.01857767 Eh

Energy Value Units
HF -1782.0185777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4603 10.6716 -0.0775 11.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4047 -162.5127 -181.1706 -18.9530 13.2143 0.9924

JOB |

Energies

Energy Value Units
SCF Done: -1782.01857767 Eh

Energy Value Units
HF -1782.0185777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4603 10.6716 -0.0775 11.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4047 -162.5127 -181.1706 -18.9530 13.2143 0.9924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.16799755 Eh

Energy Value Units
HF -1782.1679976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6595 10.3898 -0.0359 11.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6324 -162.0680 -179.5344 -18.7176 12.5032 0.9748

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