GENERAL INFO

Title: Butoxycarboxim_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388753
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O4S
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: -1083.96948233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -4.6654 5.5737 7.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3279 -76.7280 -93.2383 22.2452 2.2020 6.4116

JOB |

Energies

Energy Value Units
SCF Done: -1083.96948233 Eh
Zero-point correction 0.221339 Eh
Thermal correction to Energy 0.238190 Eh
Thermal correction to Enthalpy 0.239134 Eh
Thermal correction to Gibbs Free Energy 0.175722 Eh
Sum of electronic and zero-point Energies -1083.748143 Eh
Sum of electronic and thermal Energies -1083.731292 Eh
Sum of electronic and thermal Enthalpies -1083.730348 Eh
Sum of electronic and thermal Free Energies -1083.793760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -4.6654 5.5737 7.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3279 -76.7280 -93.2383 22.2452 2.2020 6.4116

JOB |

Energies

Energy Value Units
SCF Done: -1083.96948233 Eh

Energy Value Units
HF -1083.9694823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -4.6654 5.5737 7.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3279 -76.7280 -93.2383 22.2452 2.2020 6.4116

JOB |

Energies

Energy Value Units
SCF Done: -1083.96948233 Eh

Energy Value Units
HF -1083.9694823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -4.6654 5.5737 7.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3279 -76.7280 -93.2383 22.2452 2.2020 6.4116

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05879210 Eh

Energy Value Units
HF -1084.0587921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -4.5375 5.3819 7.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7143 -76.3725 -92.5338 21.7299 1.9332 6.0767

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