GENERAL INFO

Title: cyclosulfamuron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431483
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N5O6S
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: -1782.99814186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6987 -5.2183 3.6611 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6377 -177.1713 -177.2103 27.6376 -8.7471 0.4333

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Energies

Energy Value Units
SCF Done: -1782.99814186 Eh
Zero-point correction 0.365260 Eh
Thermal correction to Energy 0.391683 Eh
Thermal correction to Enthalpy 0.392627 Eh
Thermal correction to Gibbs Free Energy 0.309354 Eh
Sum of electronic and zero-point Energies -1782.632881 Eh
Sum of electronic and thermal Energies -1782.606459 Eh
Sum of electronic and thermal Enthalpies -1782.605515 Eh
Sum of electronic and thermal Free Energies -1782.688788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6987 -5.2183 3.6611 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6377 -177.1713 -177.2103 27.6376 -8.7471 0.4333

JOB |

Energies

Energy Value Units
SCF Done: -1782.99814186 Eh

Energy Value Units
HF -1782.9981419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6987 -5.2183 3.6611 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6377 -177.1713 -177.2103 27.6376 -8.7471 0.4333

JOB |

Energies

Energy Value Units
SCF Done: -1782.99814186 Eh

Energy Value Units
HF -1782.9981419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6987 -5.2183 3.6611 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6377 -177.1713 -177.2103 27.6376 -8.7471 0.4333

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1783.15044791 Eh

Energy Value Units
HF -1783.1504479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4546 -5.2898 3.6155 15.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6513 -175.7620 -176.2142 26.7807 -8.5621 0.5429

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