GENERAL INFO

Title: Bensultap_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343344
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: -2609.20414586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3661 4.9864 -0.6728 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3296 -176.9879 -177.8326 -20.5636 3.6784 -4.4100

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Energies

Energy Value Units
SCF Done: -2609.20414586 Eh
Zero-point correction 0.362256 Eh
Thermal correction to Energy 0.388911 Eh
Thermal correction to Enthalpy 0.389855 Eh
Thermal correction to Gibbs Free Energy 0.302734 Eh
Sum of electronic and zero-point Energies -2608.841889 Eh
Sum of electronic and thermal Energies -2608.815235 Eh
Sum of electronic and thermal Enthalpies -2608.814291 Eh
Sum of electronic and thermal Free Energies -2608.901412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3661 4.9864 -0.6728 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3296 -176.9879 -177.8326 -20.5636 3.6784 -4.4100

JOB |

Energies

Energy Value Units
SCF Done: -2609.20414586 Eh

Energy Value Units
HF -2609.2041459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3661 4.9864 -0.6728 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3296 -176.9879 -177.8326 -20.5636 3.6784 -4.4100

JOB |

Energies

Energy Value Units
SCF Done: -2609.20414586 Eh

Energy Value Units
HF -2609.2041459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3661 4.9864 -0.6728 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3296 -176.9879 -177.8326 -20.5636 3.6784 -4.4100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.37841176 Eh

Energy Value Units
HF -2609.3784118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8694 4.8864 -0.6459 15.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5439 -175.6836 -176.4547 -19.6944 3.8438 -4.1028

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