GENERAL INFO

Title: orthosulfamuron_CONF445_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431104
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: -1800.29401256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4928 1.8528 9.0632 16.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8699 -163.9455 -183.9953 20.9459 -22.4544 -2.7653

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Energies

Energy Value Units
SCF Done: -1800.29401256 Eh
Zero-point correction 0.376014 Eh
Thermal correction to Energy 0.403923 Eh
Thermal correction to Enthalpy 0.404867 Eh
Thermal correction to Gibbs Free Energy 0.316824 Eh
Sum of electronic and zero-point Energies -1799.917998 Eh
Sum of electronic and thermal Energies -1799.890090 Eh
Sum of electronic and thermal Enthalpies -1799.889145 Eh
Sum of electronic and thermal Free Energies -1799.977189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4928 1.8528 9.0632 16.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8699 -163.9455 -183.9953 20.9459 -22.4543 -2.7653

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401256 Eh

Energy Value Units
HF -1800.2940126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4928 1.8528 9.0632 16.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8699 -163.9455 -183.9953 20.9459 -22.4543 -2.7653

JOB |

Energies

Energy Value Units
SCF Done: -1800.29401256 Eh

Energy Value Units
HF -1800.2940126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4928 1.8528 9.0632 16.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8699 -163.9455 -183.9953 20.9459 -22.4543 -2.7653

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.44771062 Eh

Energy Value Units
HF -1800.4477106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3690 1.6750 8.9207 16.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5227 -163.0064 -182.9108 20.2147 -21.7315 -2.5737

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