GENERAL INFO

Title: ethoxysulfuron_CONF1228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431429
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.63820731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6995 -5.0901 3.2637 14.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4920 -165.5490 -160.6348 -30.0757 1.2518 4.8072

JOB |

Energies

Energy Value Units
SCF Done: -1726.63820731 Eh
Zero-point correction 0.341190 Eh
Thermal correction to Energy 0.365635 Eh
Thermal correction to Enthalpy 0.366579 Eh
Thermal correction to Gibbs Free Energy 0.288548 Eh
Sum of electronic and zero-point Energies -1726.297017 Eh
Sum of electronic and thermal Energies -1726.272572 Eh
Sum of electronic and thermal Enthalpies -1726.271628 Eh
Sum of electronic and thermal Free Energies -1726.349659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6995 -5.0901 3.2637 14.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4920 -165.5490 -160.6348 -30.0757 1.2518 4.8072

JOB |

Energies

Energy Value Units
SCF Done: -1726.63820731 Eh

Energy Value Units
HF -1726.6382073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6995 -5.0901 3.2637 14.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4920 -165.5490 -160.6348 -30.0757 1.2518 4.8072

JOB |

Energies

Energy Value Units
SCF Done: -1726.63820731 Eh

Energy Value Units
HF -1726.6382073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6995 -5.0901 3.2637 14.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4920 -165.5490 -160.6348 -30.0757 1.2518 4.8072

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.79143744 Eh

Energy Value Units
HF -1726.7914374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4737 -5.0035 3.2162 13.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5837 -164.5604 -159.7848 -28.8064 1.7004 5.1774

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