GENERAL INFO

Title: thifensulfuron_methyl_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N5O6S2
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: -1987.02970394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 8.3317 0.1184 8.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3605 -155.6063 -168.4923 -16.2979 -10.8136 -0.8284

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970394 Eh
Zero-point correction 0.267950 Eh
Thermal correction to Energy 0.292092 Eh
Thermal correction to Enthalpy 0.293036 Eh
Thermal correction to Gibbs Free Energy 0.213037 Eh
Sum of electronic and zero-point Energies -1986.761754 Eh
Sum of electronic and thermal Energies -1986.737612 Eh
Sum of electronic and thermal Enthalpies -1986.736668 Eh
Sum of electronic and thermal Free Energies -1986.816667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 8.3317 0.1184 8.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3605 -155.6063 -168.4923 -16.2979 -10.8136 -0.8284

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970394 Eh

Energy Value Units
HF -1987.0297039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 8.3317 0.1184 8.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3605 -155.6063 -168.4923 -16.2979 -10.8136 -0.8284

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970394 Eh

Energy Value Units
HF -1987.0297039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0838 8.3317 0.1184 8.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3605 -155.6063 -168.4923 -16.2979 -10.8136 -0.8284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.17486176 Eh

Energy Value Units
HF -1987.1748618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 8.1081 0.1563 8.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3941 -154.3569 -167.1635 -16.0164 -10.3458 -0.8812

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