GENERAL INFO

Title: Benfuracarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388769
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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: -1664.49522411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 2.1916 2.6327 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0493 -185.5412 -168.8031 -4.7747 3.1754 -8.5419

JOB |

Energies

Energy Value Units
SCF Done: -1664.49522411 Eh
Zero-point correction 0.483065 Eh
Thermal correction to Energy 0.513204 Eh
Thermal correction to Enthalpy 0.514148 Eh
Thermal correction to Gibbs Free Energy 0.421276 Eh
Sum of electronic and zero-point Energies -1664.012159 Eh
Sum of electronic and thermal Energies -1663.982020 Eh
Sum of electronic and thermal Enthalpies -1663.981076 Eh
Sum of electronic and thermal Free Energies -1664.073948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 2.1916 2.6327 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0493 -185.5412 -168.8031 -4.7747 3.1754 -8.5419

JOB |

Energies

Energy Value Units
SCF Done: -1664.49522411 Eh

Energy Value Units
HF -1664.4952241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 2.1916 2.6327 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0493 -185.5412 -168.8031 -4.7747 3.1754 -8.5419

JOB |

Energies

Energy Value Units
SCF Done: -1664.49522411 Eh

Energy Value Units
HF -1664.4952241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 2.1916 2.6327 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0493 -185.5412 -168.8031 -4.7747 3.1754 -8.5419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59089341 Eh

Energy Value Units
HF -1664.5908934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 2.2359 2.5430 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7744 -185.1213 -168.6071 -4.5861 3.1297 -8.6625

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