GENERAL INFO

Title: cyclosulfamuron_CONF159_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431482
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: -1782.99634327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8138 11.2530 0.5680 15.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1019 -187.2683 -179.0615 33.4312 -5.0012 4.7160

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Energies

Energy Value Units
SCF Done: -1782.99634327 Eh
Zero-point correction 0.365049 Eh
Thermal correction to Energy 0.391595 Eh
Thermal correction to Enthalpy 0.392539 Eh
Thermal correction to Gibbs Free Energy 0.308257 Eh
Sum of electronic and zero-point Energies -1782.631295 Eh
Sum of electronic and thermal Energies -1782.604748 Eh
Sum of electronic and thermal Enthalpies -1782.603804 Eh
Sum of electronic and thermal Free Energies -1782.688087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8138 11.2530 0.5680 15.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1019 -187.2683 -179.0615 33.4312 -5.0012 4.7160

JOB |

Energies

Energy Value Units
SCF Done: -1782.99634327 Eh

Energy Value Units
HF -1782.9963433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8138 11.2530 0.5680 15.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1019 -187.2683 -179.0615 33.4312 -5.0012 4.7160

JOB |

Energies

Energy Value Units
SCF Done: -1782.99634327 Eh

Energy Value Units
HF -1782.9963433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8138 11.2530 0.5680 15.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1019 -187.2683 -179.0615 33.4312 -5.0012 4.7160

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.14874325 Eh

Energy Value Units
HF -1783.1487433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6520 11.1524 0.4449 15.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4583 -186.1359 -177.8004 32.2884 -4.7078 4.4882

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