GENERAL INFO

Title: cyclosulfamuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431484
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

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Energies

Energy Value Units
SCF Done: -1782.99814167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6977 -5.2192 3.6638 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6290 -177.1782 -177.2090 27.6364 -8.7502 0.4371

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Energies

Energy Value Units
SCF Done: -1782.99814167 Eh
Zero-point correction 0.365260 Eh
Thermal correction to Energy 0.391682 Eh
Thermal correction to Enthalpy 0.392626 Eh
Thermal correction to Gibbs Free Energy 0.309356 Eh
Sum of electronic and zero-point Energies -1782.632882 Eh
Sum of electronic and thermal Energies -1782.606460 Eh
Sum of electronic and thermal Enthalpies -1782.605515 Eh
Sum of electronic and thermal Free Energies -1782.688785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6977 -5.2192 3.6638 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6290 -177.1782 -177.2090 27.6364 -8.7502 0.4371

JOB |

Energies

Energy Value Units
SCF Done: -1782.99814167 Eh

Energy Value Units
HF -1782.9981417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6977 -5.2192 3.6638 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6290 -177.1782 -177.2090 27.6364 -8.7502 0.4371

JOB |

Energies

Energy Value Units
SCF Done: -1782.99814167 Eh

Energy Value Units
HF -1782.9981417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6977 -5.2192 3.6638 16.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6290 -177.1782 -177.2090 27.6364 -8.7502 0.4371

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1783.15044858 Eh

Energy Value Units
HF -1783.1504486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4536 -5.2907 3.6181 15.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6429 -175.7686 -176.2130 26.7796 -8.5651 0.5465

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