GENERAL INFO

Title: triasulfuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430818
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: -2051.84399491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0626 9.3121 1.7824 9.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0572 -161.5376 -167.5136 28.9043 3.2517 4.8266

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Energies

Energy Value Units
SCF Done: -2051.84399491 Eh
Zero-point correction 0.311266 Eh
Thermal correction to Energy 0.336016 Eh
Thermal correction to Enthalpy 0.336960 Eh
Thermal correction to Gibbs Free Energy 0.255604 Eh
Sum of electronic and zero-point Energies -2051.532729 Eh
Sum of electronic and thermal Energies -2051.507979 Eh
Sum of electronic and thermal Enthalpies -2051.507035 Eh
Sum of electronic and thermal Free Energies -2051.588391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0626 9.3121 1.7824 9.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0572 -161.5376 -167.5136 28.9043 3.2517 4.8266

JOB |

Energies

Energy Value Units
SCF Done: -2051.84399491 Eh

Energy Value Units
HF -2051.8439949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0626 9.3121 1.7824 9.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0572 -161.5376 -167.5136 28.9043 3.2517 4.8266

JOB |

Energies

Energy Value Units
SCF Done: -2051.84399491 Eh

Energy Value Units
HF -2051.8439949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0626 9.3121 1.7824 9.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0572 -161.5376 -167.5136 28.9043 3.2517 4.8266

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98302352 Eh

Energy Value Units
HF -2051.9830235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3064 9.0653 1.9073 9.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5322 -160.7164 -166.2293 28.1495 3.0858 4.7052

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