GENERAL INFO

Title: orthosulfamuron_CONF443_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227334
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N6O6S
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: -1800.29401326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4871 1.8217 9.0826 16.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7535 -164.0496 -184.0124 21.0552 -22.4734 -2.7203

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Energies

Energy Value Units
SCF Done: -1800.29401326 Eh
Zero-point correction 0.376012 Eh
Thermal correction to Energy 0.403923 Eh
Thermal correction to Enthalpy 0.404867 Eh
Thermal correction to Gibbs Free Energy 0.316807 Eh
Sum of electronic and zero-point Energies -1799.918001 Eh
Sum of electronic and thermal Energies -1799.890091 Eh
Sum of electronic and thermal Enthalpies -1799.889146 Eh
Sum of electronic and thermal Free Energies -1799.977206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4871 1.8217 9.0826 16.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7535 -164.0496 -184.0124 21.0552 -22.4734 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401326 Eh

Energy Value Units
HF -1800.2940133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4871 1.8217 9.0826 16.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7535 -164.0496 -184.0124 21.0552 -22.4734 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401326 Eh

Energy Value Units
HF -1800.2940133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4871 1.8217 9.0826 16.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7535 -164.0496 -184.0124 21.0552 -22.4734 -2.7203

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44770980 Eh

Energy Value Units
HF -1800.4477098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3633 1.6441 8.9394 16.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4096 -163.1085 -182.9271 20.3210 -21.7495 -2.5295

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