GENERAL INFO

Title: Benfuracarb_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388772
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: -1664.49636215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.2190 3.7171 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5106 -176.6293 -179.2634 -1.4592 -3.8926 12.5109

JOB |

Energies

Energy Value Units
SCF Done: -1664.49636215 Eh
Zero-point correction 0.483001 Eh
Thermal correction to Energy 0.513089 Eh
Thermal correction to Enthalpy 0.514033 Eh
Thermal correction to Gibbs Free Energy 0.421239 Eh
Sum of electronic and zero-point Energies -1664.013361 Eh
Sum of electronic and thermal Energies -1663.983274 Eh
Sum of electronic and thermal Enthalpies -1663.982329 Eh
Sum of electronic and thermal Free Energies -1664.075124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.2190 3.7171 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5106 -176.6293 -179.2634 -1.4592 -3.8926 12.5109

JOB |

Energies

Energy Value Units
SCF Done: -1664.49636215 Eh

Energy Value Units
HF -1664.4963621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.2190 3.7171 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5106 -176.6293 -179.2634 -1.4592 -3.8926 12.5109

JOB |

Energies

Energy Value Units
SCF Done: -1664.49636215 Eh

Energy Value Units
HF -1664.4963621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.2190 3.7171 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5106 -176.6293 -179.2634 -1.4592 -3.8926 12.5109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59178635 Eh

Energy Value Units
HF -1664.5917864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0560 -1.3024 3.6466 4.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2997 -176.1042 -179.0955 -1.4062 -3.9687 12.4155

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