GENERAL INFO

Title: pyriftalid_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431001
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

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1472 -0.5232 -3.1663 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204208 Eh
Zero-point correction 0.272181 Eh
Thermal correction to Energy 0.292163 Eh
Thermal correction to Enthalpy 0.293107 Eh
Thermal correction to Gibbs Free Energy 0.222675 Eh
Sum of electronic and zero-point Energies -1388.689861 Eh
Sum of electronic and thermal Energies -1388.669879 Eh
Sum of electronic and thermal Enthalpies -1388.668935 Eh
Sum of electronic and thermal Free Energies -1388.739367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1472 -0.5232 -3.1663 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204208 Eh

Energy Value Units
HF -1388.9620421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1472 -0.5232 -3.1663 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204208 Eh

Energy Value Units
HF -1388.9620421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1472 -0.5232 -3.1663 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.04217866 Eh

Energy Value Units
HF -1389.0421787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0239 -0.3693 -3.0671 5.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4646 -130.9393 -140.0626 4.1287 -5.8505 -0.3312

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