GENERAL INFO

Title: foramsulfuron_CONF172_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431328
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N6O7S
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: -1913.67468364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 3.9411 12.7399 13.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1297 -177.2485 -190.7905 0.8896 -53.1513 -0.1914

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Energies

Energy Value Units
SCF Done: -1913.67468364 Eh
Zero-point correction 0.385179 Eh
Thermal correction to Energy 0.415507 Eh
Thermal correction to Enthalpy 0.416451 Eh
Thermal correction to Gibbs Free Energy 0.322864 Eh
Sum of electronic and zero-point Energies -1913.289505 Eh
Sum of electronic and thermal Energies -1913.259177 Eh
Sum of electronic and thermal Enthalpies -1913.258232 Eh
Sum of electronic and thermal Free Energies -1913.351819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 3.9411 12.7399 13.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1297 -177.2485 -190.7905 0.8896 -53.1513 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -1913.67468364 Eh

Energy Value Units
HF -1913.6746836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 3.9411 12.7399 13.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1297 -177.2485 -190.7905 0.8896 -53.1513 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -1913.67468364 Eh

Energy Value Units
HF -1913.6746836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 3.9411 12.7399 13.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1297 -177.2485 -190.7905 0.8896 -53.1513 -0.1914

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1913.83134914 Eh

Energy Value Units
HF -1913.8313491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9838 4.0664 12.4685 13.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1638 -176.2971 -189.6958 1.2490 -52.2514 -0.1440

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