GENERAL INFO

Title: EPN_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388491
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: -1637.42096473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8175 2.3043 -7.2625 10.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5752 -124.5689 -138.2890 14.6576 -13.2490 9.5571

JOB |

Energies

Energy Value Units
SCF Done: -1637.42096473 Eh
Zero-point correction 0.261414 Eh
Thermal correction to Energy 0.281485 Eh
Thermal correction to Enthalpy 0.282429 Eh
Thermal correction to Gibbs Free Energy 0.209009 Eh
Sum of electronic and zero-point Energies -1637.159550 Eh
Sum of electronic and thermal Energies -1637.139480 Eh
Sum of electronic and thermal Enthalpies -1637.138536 Eh
Sum of electronic and thermal Free Energies -1637.211955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8175 2.3043 -7.2625 10.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5752 -124.5689 -138.2890 14.6576 -13.2490 9.5571

JOB |

Energies

Energy Value Units
SCF Done: -1637.42096473 Eh

Energy Value Units
HF -1637.4209647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8175 2.3043 -7.2625 10.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5752 -124.5689 -138.2890 14.6576 -13.2490 9.5571

JOB |

Energies

Energy Value Units
SCF Done: -1637.42096473 Eh

Energy Value Units
HF -1637.4209647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8175 2.3043 -7.2625 10.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5752 -124.5689 -138.2890 14.6576 -13.2490 9.5571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.51500201 Eh

Energy Value Units
HF -1637.515002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8494 2.0543 -7.1497 10.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9120 -123.7800 -137.8689 13.9036 -12.9174 9.4395

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