GENERAL INFO

Title: propyrisulfuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227290
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.77855661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1408 9.9844 -1.8209 16.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3520 -175.0493 -187.3416 18.4924 11.3909 -0.1830

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855661 Eh
Zero-point correction 0.355885 Eh
Thermal correction to Energy 0.383935 Eh
Thermal correction to Enthalpy 0.384879 Eh
Thermal correction to Gibbs Free Energy 0.296417 Eh
Sum of electronic and zero-point Energies -2238.422672 Eh
Sum of electronic and thermal Energies -2238.394621 Eh
Sum of electronic and thermal Enthalpies -2238.393677 Eh
Sum of electronic and thermal Free Energies -2238.482140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1408 9.9844 -1.8209 16.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3520 -175.0493 -187.3416 18.4924 11.3909 -0.1830

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855661 Eh

Energy Value Units
HF -2238.7785566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1408 9.9844 -1.8209 16.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3520 -175.0493 -187.3416 18.4924 11.3909 -0.1830

JOB |

Energies

Energy Value Units
SCF Done: -2238.77855661 Eh

Energy Value Units
HF -2238.7785566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1408 9.9844 -1.8209 16.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3520 -175.0493 -187.3416 18.4924 11.3909 -0.1830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93518331 Eh

Energy Value Units
HF -2238.9351833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1924 9.8141 -1.6262 16.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2874 -174.0843 -186.2185 18.1023 11.0274 -0.2537

Report data Creative Commons License
This HTML file Creative Commons License