GENERAL INFO

Title: pyriftalid_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430992
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: -1388.98257236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3344 -0.4056 -5.4966 9.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7902 -129.7595 -143.0616 5.2338 -9.1480 0.7186

JOB |

Energies

Energy Value Units
SCF Done: -1388.98257236 Eh
Zero-point correction 0.271571 Eh
Thermal correction to Energy 0.291460 Eh
Thermal correction to Enthalpy 0.292405 Eh
Thermal correction to Gibbs Free Energy 0.222653 Eh
Sum of electronic and zero-point Energies -1388.711001 Eh
Sum of electronic and thermal Energies -1388.691112 Eh
Sum of electronic and thermal Enthalpies -1388.690168 Eh
Sum of electronic and thermal Free Energies -1388.759919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3344 -0.4056 -5.4966 9.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7902 -129.7595 -143.0616 5.2338 -9.1480 0.7186

JOB |

Energies

Energy Value Units
SCF Done: -1388.98257236 Eh

Energy Value Units
HF -1388.9825724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3344 -0.4056 -5.4966 9.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7902 -129.7595 -143.0616 5.2338 -9.1480 0.7186

JOB |

Energies

Energy Value Units
SCF Done: -1388.98257236 Eh

Energy Value Units
HF -1388.9825724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3344 -0.4056 -5.4966 9.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7902 -129.7595 -143.0616 5.2338 -9.1480 0.7186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.06031460 Eh

Energy Value Units
HF -1389.0603146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2126 -0.2341 -5.4013 9.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4918 -129.0271 -142.4556 4.6186 -8.6639 0.5924

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