GENERAL INFO

Title: Bensultap_CONF310_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343343
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: -2609.20444643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 2.8417 4.5369 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2337 -181.0809 -168.0198 -40.9330 -4.9542 -9.6354

JOB |

Energies

Energy Value Units
SCF Done: -2609.20444643 Eh
Zero-point correction 0.362121 Eh
Thermal correction to Energy 0.388766 Eh
Thermal correction to Enthalpy 0.389710 Eh
Thermal correction to Gibbs Free Energy 0.304307 Eh
Sum of electronic and zero-point Energies -2608.842326 Eh
Sum of electronic and thermal Energies -2608.815680 Eh
Sum of electronic and thermal Enthalpies -2608.814736 Eh
Sum of electronic and thermal Free Energies -2608.900139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 2.8417 4.5369 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2337 -181.0809 -168.0199 -40.9330 -4.9542 -9.6354

JOB |

Energies

Energy Value Units
SCF Done: -2609.20444643 Eh

Energy Value Units
HF -2609.2044464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 2.8417 4.5369 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2337 -181.0809 -168.0199 -40.9330 -4.9542 -9.6354

JOB |

Energies

Energy Value Units
SCF Done: -2609.20444643 Eh

Energy Value Units
HF -2609.2044464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 2.8417 4.5369 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2337 -181.0809 -168.0199 -40.9330 -4.9542 -9.6354

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.37853750 Eh

Energy Value Units
HF -2609.3785375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8891 2.7896 4.3830 5.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2155 -179.6542 -166.9844 -39.8409 -4.6505 -9.3117

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