GENERAL INFO

Title: Pyridaphenthion_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387877
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: -1694.09390566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7426 -1.5508 -6.1915 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1002 -127.7201 -146.5142 25.9940 -15.3574 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -1694.09390566 Eh
Zero-point correction 0.300417 Eh
Thermal correction to Energy 0.322456 Eh
Thermal correction to Enthalpy 0.323400 Eh
Thermal correction to Gibbs Free Energy 0.246498 Eh
Sum of electronic and zero-point Energies -1693.793489 Eh
Sum of electronic and thermal Energies -1693.771449 Eh
Sum of electronic and thermal Enthalpies -1693.770505 Eh
Sum of electronic and thermal Free Energies -1693.847408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7426 -1.5508 -6.1915 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1002 -127.7201 -146.5142 25.9940 -15.3574 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -1694.09390566 Eh

Energy Value Units
HF -1694.0939057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7426 -1.5508 -6.1915 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1002 -127.7201 -146.5142 25.9940 -15.3574 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -1694.09390566 Eh

Energy Value Units
HF -1694.0939057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7426 -1.5508 -6.1915 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1002 -127.7201 -146.5142 25.9940 -15.3574 -0.7383

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.19785969 Eh

Energy Value Units
HF -1694.1978597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 -1.4689 -6.1760 7.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6675 -127.4728 -146.0510 25.9030 -15.2153 -0.5623

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