GENERAL INFO

Title: pyriftalid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430990
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: -1388.98179241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3278 -0.3586 -5.4966 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4187 -130.1657 -139.7915 -6.6817 10.8280 -1.3600

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Energies

Energy Value Units
SCF Done: -1388.98179241 Eh
Zero-point correction 0.271304 Eh
Thermal correction to Energy 0.291308 Eh
Thermal correction to Enthalpy 0.292252 Eh
Thermal correction to Gibbs Free Energy 0.221613 Eh
Sum of electronic and zero-point Energies -1388.710488 Eh
Sum of electronic and thermal Energies -1388.690485 Eh
Sum of electronic and thermal Enthalpies -1388.689541 Eh
Sum of electronic and thermal Free Energies -1388.760179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3278 -0.3586 -5.4966 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4187 -130.1657 -139.7915 -6.6817 10.8280 -1.3600

JOB |

Energies

Energy Value Units
SCF Done: -1388.98179241 Eh

Energy Value Units
HF -1388.9817924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3278 -0.3586 -5.4966 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4187 -130.1657 -139.7915 -6.6817 10.8280 -1.3600

JOB |

Energies

Energy Value Units
SCF Done: -1388.98179241 Eh

Energy Value Units
HF -1388.9817924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3278 -0.3586 -5.4966 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4188 -130.1657 -139.7915 -6.6817 10.8280 -1.3600

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.05949239 Eh

Energy Value Units
HF -1389.0594924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1904 -0.1827 -5.4053 8.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0801 -129.4399 -139.2828 -6.0529 10.3517 -1.4339

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