GENERAL INFO

Title: triasulfuron_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430821
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.84411069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 7.0132 -8.0549 10.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9472 -166.9045 -166.7090 24.6370 -2.6954 -14.8694

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Energies

Energy Value Units
SCF Done: -2051.84411069 Eh
Zero-point correction 0.310977 Eh
Thermal correction to Energy 0.334140 Eh
Thermal correction to Enthalpy 0.335084 Eh
Thermal correction to Gibbs Free Energy 0.257782 Eh
Sum of electronic and zero-point Energies -2051.533134 Eh
Sum of electronic and thermal Energies -2051.509971 Eh
Sum of electronic and thermal Enthalpies -2051.509027 Eh
Sum of electronic and thermal Free Energies -2051.586329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 7.0132 -8.0549 10.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9472 -166.9045 -166.7090 24.6370 -2.6954 -14.8694

JOB |

Energies

Energy Value Units
SCF Done: -2051.84411069 Eh

Energy Value Units
HF -2051.8441107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 7.0132 -8.0549 10.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9472 -166.9045 -166.7090 24.6370 -2.6954 -14.8694

JOB |

Energies

Energy Value Units
SCF Done: -2051.84411069 Eh

Energy Value Units
HF -2051.8441107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 7.0132 -8.0549 10.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9472 -166.9045 -166.7090 24.6370 -2.6954 -14.8694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98307435 Eh

Energy Value Units
HF -2051.9830744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5780 6.8619 -7.7287 10.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4718 -165.8786 -165.4933 24.0057 -2.6522 -14.4362

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