GENERAL INFO

Title: Bensultap_CONF349_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO4S4
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: -2609.20387788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8461 1.3023 -11.1494 14.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4170 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801

JOB |

Energies

Energy Value Units
SCF Done: -2609.20387788 Eh
Zero-point correction 0.362309 Eh
Thermal correction to Energy 0.388983 Eh
Thermal correction to Enthalpy 0.389928 Eh
Thermal correction to Gibbs Free Energy 0.301584 Eh
Sum of electronic and zero-point Energies -2608.841569 Eh
Sum of electronic and thermal Energies -2608.814894 Eh
Sum of electronic and thermal Enthalpies -2608.813950 Eh
Sum of electronic and thermal Free Energies -2608.902294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8461 1.3023 -11.1494 14.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4169 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801

JOB |

Energies

Energy Value Units
SCF Done: -2609.20387788 Eh

Energy Value Units
HF -2609.2038779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8461 1.3023 -11.1494 14.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4169 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801

JOB |

Energies

Energy Value Units
SCF Done: -2609.20387788 Eh

Energy Value Units
HF -2609.2038779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8461 1.3023 -11.1494 14.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4169 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.37779445 Eh

Energy Value Units
HF -2609.3777945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5134 1.3227 -10.8270 14.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8302 -179.9855 -188.3099 -29.9463 -20.3810 -0.3628

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