GENERAL INFO

Title: Pyridaphenthion_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387876
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N2O4PS
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: -1694.09418130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -1.2365 -6.1913 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5517 -130.9547 -146.1657 29.1565 -12.5420 0.7088

JOB |

Energies

Energy Value Units
SCF Done: -1694.09418130 Eh
Zero-point correction 0.300276 Eh
Thermal correction to Energy 0.322419 Eh
Thermal correction to Enthalpy 0.323363 Eh
Thermal correction to Gibbs Free Energy 0.245462 Eh
Sum of electronic and zero-point Energies -1693.793905 Eh
Sum of electronic and thermal Energies -1693.771762 Eh
Sum of electronic and thermal Enthalpies -1693.770818 Eh
Sum of electronic and thermal Free Energies -1693.848720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -1.2365 -6.1913 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5517 -130.9547 -146.1657 29.1565 -12.5420 0.7088

JOB |

Energies

Energy Value Units
SCF Done: -1694.09418130 Eh

Energy Value Units
HF -1694.0941813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -1.2365 -6.1913 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5517 -130.9547 -146.1657 29.1565 -12.5420 0.7088

JOB |

Energies

Energy Value Units
SCF Done: -1694.09418130 Eh

Energy Value Units
HF -1694.0941813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -1.2365 -6.1913 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5517 -130.9547 -146.1657 29.1565 -12.5420 0.7088

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.19812494 Eh

Energy Value Units
HF -1694.1981249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8784 -1.1814 -6.1815 6.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2783 -130.6907 -145.6828 28.9073 -12.4371 0.8751

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