GENERAL INFO

Title: Pyridaphenthion_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387875
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: -1694.09329952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 -3.5512 -2.0078 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3587 -121.7760 -148.8315 10.9160 -10.5883 1.7170

JOB |

Energies

Energy Value Units
SCF Done: -1694.09329952 Eh
Zero-point correction 0.300699 Eh
Thermal correction to Energy 0.322600 Eh
Thermal correction to Enthalpy 0.323544 Eh
Thermal correction to Gibbs Free Energy 0.247454 Eh
Sum of electronic and zero-point Energies -1693.792601 Eh
Sum of electronic and thermal Energies -1693.770699 Eh
Sum of electronic and thermal Enthalpies -1693.769755 Eh
Sum of electronic and thermal Free Energies -1693.845845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 -3.5512 -2.0078 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3587 -121.7760 -148.8315 10.9160 -10.5883 1.7170

JOB |

Energies

Energy Value Units
SCF Done: -1694.09329952 Eh

Energy Value Units
HF -1694.0932995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 -3.5512 -2.0078 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3587 -121.7760 -148.8315 10.9160 -10.5883 1.7170

JOB |

Energies

Energy Value Units
SCF Done: -1694.09329952 Eh

Energy Value Units
HF -1694.0932995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 -3.5512 -2.0078 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3587 -121.7760 -148.8315 10.9160 -10.5883 1.7170

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.19711775 Eh

Energy Value Units
HF -1694.1971178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8240 -3.3364 -2.2556 6.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9250 -121.4149 -148.2079 11.4401 -11.1131 1.5673

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