GENERAL INFO

Title: Butocarboxim_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388763
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: -1083.97039541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 -3.9964 3.9916 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5516 -83.1726 -89.2915 -21.0437 10.5086 8.1500

JOB |

Energies

Energy Value Units
SCF Done: -1083.97039541 Eh
Zero-point correction 0.221048 Eh
Thermal correction to Energy 0.238084 Eh
Thermal correction to Enthalpy 0.239028 Eh
Thermal correction to Gibbs Free Energy 0.174508 Eh
Sum of electronic and zero-point Energies -1083.749348 Eh
Sum of electronic and thermal Energies -1083.732312 Eh
Sum of electronic and thermal Enthalpies -1083.731367 Eh
Sum of electronic and thermal Free Energies -1083.795887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 -3.9964 3.9916 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5516 -83.1726 -89.2915 -21.0437 10.5086 8.1500

JOB |

Energies

Energy Value Units
SCF Done: -1083.97039541 Eh

Energy Value Units
HF -1083.9703954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 -3.9964 3.9916 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5516 -83.1726 -89.2915 -21.0437 10.5086 8.1500

JOB |

Energies

Energy Value Units
SCF Done: -1083.97039541 Eh

Energy Value Units
HF -1083.9703954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 -3.9964 3.9916 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5516 -83.1726 -89.2915 -21.0437 10.5086 8.1500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05996484 Eh

Energy Value Units
HF -1084.0599648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6549 -3.8902 3.8873 5.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7665 -82.6194 -88.7008 -20.6292 10.4174 7.6827

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