GENERAL INFO

Title: pyriftalid_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430991
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14N2O4S
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: -1388.98063445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 3.2026 -4.6469 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2611 -117.7448 -141.6541 -4.5486 -4.5550 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1388.98063445 Eh
Zero-point correction 0.271381 Eh
Thermal correction to Energy 0.291425 Eh
Thermal correction to Enthalpy 0.292369 Eh
Thermal correction to Gibbs Free Energy 0.221097 Eh
Sum of electronic and zero-point Energies -1388.709253 Eh
Sum of electronic and thermal Energies -1388.689210 Eh
Sum of electronic and thermal Enthalpies -1388.688265 Eh
Sum of electronic and thermal Free Energies -1388.759537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 3.2026 -4.6469 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2611 -117.7448 -141.6541 -4.5486 -4.5550 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1388.98063445 Eh

Energy Value Units
HF -1388.9806344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 3.2026 -4.6469 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2611 -117.7448 -141.6541 -4.5486 -4.5550 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1388.98063445 Eh

Energy Value Units
HF -1388.9806344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 3.2026 -4.6469 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2611 -117.7448 -141.6541 -4.5486 -4.5550 -0.5046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.05858165 Eh

Energy Value Units
HF -1389.0585816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2757 3.2589 -4.5469 6.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3093 -117.6370 -141.0035 -4.5527 -4.3799 -0.5108

Report data Creative Commons License
This HTML file Creative Commons License