GENERAL INFO

Title: EPN_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.42163961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8703 0.0556 -4.0549 8.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4858 -112.9012 -139.4159 13.3147 -0.2206 3.3084

JOB |

Energies

Energy Value Units
SCF Done: -1637.42163961 Eh
Zero-point correction 0.261616 Eh
Thermal correction to Energy 0.281557 Eh
Thermal correction to Enthalpy 0.282501 Eh
Thermal correction to Gibbs Free Energy 0.209260 Eh
Sum of electronic and zero-point Energies -1637.160024 Eh
Sum of electronic and thermal Energies -1637.140083 Eh
Sum of electronic and thermal Enthalpies -1637.139138 Eh
Sum of electronic and thermal Free Energies -1637.212379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8703 0.0556 -4.0549 8.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4858 -112.9012 -139.4159 13.3147 -0.2206 3.3084

JOB |

Energies

Energy Value Units
SCF Done: -1637.42163961 Eh

Energy Value Units
HF -1637.4216396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8703 0.0556 -4.0549 8.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4858 -112.9012 -139.4159 13.3147 -0.2206 3.3084

JOB |

Energies

Energy Value Units
SCF Done: -1637.42163961 Eh

Energy Value Units
HF -1637.4216396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8703 0.0556 -4.0549 8.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4858 -112.9012 -139.4159 13.3147 -0.2206 3.3084

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.51525431 Eh

Energy Value Units
HF -1637.5152543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8818 -0.0442 -4.2133 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9118 -112.8352 -138.7574 12.9326 -0.6318 3.4398

Report data Creative Commons License
This HTML file Creative Commons License