GENERAL INFO

Title: EPN_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388490
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: -1637.42178047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8749 0.9692 -7.1481 12.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4796 -129.7997 -141.2997 6.1406 9.0419 -2.6004

JOB |

Energies

Energy Value Units
SCF Done: -1637.42178047 Eh
Zero-point correction 0.261506 Eh
Thermal correction to Energy 0.281562 Eh
Thermal correction to Enthalpy 0.282506 Eh
Thermal correction to Gibbs Free Energy 0.209000 Eh
Sum of electronic and zero-point Energies -1637.160274 Eh
Sum of electronic and thermal Energies -1637.140219 Eh
Sum of electronic and thermal Enthalpies -1637.139275 Eh
Sum of electronic and thermal Free Energies -1637.212781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8749 0.9692 -7.1481 12.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4796 -129.7997 -141.2997 6.1406 9.0419 -2.6004

JOB |

Energies

Energy Value Units
SCF Done: -1637.42178047 Eh

Energy Value Units
HF -1637.4217805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8749 0.9692 -7.1481 12.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4796 -129.7997 -141.2997 6.1406 9.0419 -2.6004

JOB |

Energies

Energy Value Units
SCF Done: -1637.42178047 Eh

Energy Value Units
HF -1637.4217805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8749 0.9692 -7.1481 12.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4796 -129.7997 -141.2997 6.1406 9.0419 -2.6004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.51566067 Eh

Energy Value Units
HF -1637.5156607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7258 1.0423 -7.0501 12.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8367 -128.8539 -140.7747 5.9076 8.9296 -2.2302

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