GENERAL INFO

Title: rimsulfuron_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430909
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.85263351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1299 -8.9294 6.5766 15.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0020 -172.3084 -162.6045 14.5903 -9.2917 1.7403

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Energies

Energy Value Units
SCF Done: -2140.85263351 Eh
Zero-point correction 0.328985 Eh
Thermal correction to Energy 0.356457 Eh
Thermal correction to Enthalpy 0.357401 Eh
Thermal correction to Gibbs Free Energy 0.268972 Eh
Sum of electronic and zero-point Energies -2140.523648 Eh
Sum of electronic and thermal Energies -2140.496177 Eh
Sum of electronic and thermal Enthalpies -2140.495232 Eh
Sum of electronic and thermal Free Energies -2140.583661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1299 -8.9294 6.5766 15.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0020 -172.3084 -162.6045 14.5903 -9.2917 1.7403

JOB |

Energies

Energy Value Units
SCF Done: -2140.85263351 Eh

Energy Value Units
HF -2140.8526335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1299 -8.9294 6.5766 15.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0020 -172.3084 -162.6045 14.5903 -9.2917 1.7403

JOB |

Energies

Energy Value Units
SCF Done: -2140.85263351 Eh

Energy Value Units
HF -2140.8526335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1299 -8.9294 6.5766 15.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0020 -172.3084 -162.6045 14.5903 -9.2917 1.7403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.04263149 Eh

Energy Value Units
HF -2141.0426315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0807 -8.4750 6.4028 14.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1252 -170.8805 -161.6810 14.3551 -8.8751 1.5475

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