GENERAL INFO

Title: rimsulfuron_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430910
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: -2140.85263353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1304 -8.9305 6.5756 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -2140.85263353 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 0.268974 Eh
Sum of electronic and zero-point Energies -2140.523648 Eh
Sum of electronic and thermal Energies -2140.496176 Eh
Sum of electronic and thermal Enthalpies -2140.495232 Eh
Sum of electronic and thermal Free Energies -2140.583660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1304 -8.9305 6.5756 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -2140.85263353 Eh

Energy Value Units
HF -2140.8526335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1304 -8.9305 6.5756 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -2140.85263353 Eh

Energy Value Units
HF -2140.8526335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1304 -8.9305 6.5756 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0040 -172.3065 -162.6127 -14.5944 9.2743 1.7349

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.04263134 Eh

Energy Value Units
HF -2141.0426313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0812 -8.4761 6.4020 14.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1274 -170.8786 -161.6889 -14.3589 8.8581 1.5422

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