GENERAL INFO

Title: EPN_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388492
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: -1637.42168641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6037 0.3107 2.9741 3.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278

JOB |

Energies

Energy Value Units
SCF Done: -1637.42168641 Eh
Zero-point correction 0.261362 Eh
Thermal correction to Energy 0.281431 Eh
Thermal correction to Enthalpy 0.282375 Eh
Thermal correction to Gibbs Free Energy 0.208272 Eh
Sum of electronic and zero-point Energies -1637.160325 Eh
Sum of electronic and thermal Energies -1637.140255 Eh
Sum of electronic and thermal Enthalpies -1637.139311 Eh
Sum of electronic and thermal Free Energies -1637.213415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6037 0.3107 2.9741 3.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278

JOB |

Energies

Energy Value Units
SCF Done: -1637.42168641 Eh

Energy Value Units
HF -1637.4216864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6037 0.3107 2.9741 3.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278

JOB |

Energies

Energy Value Units
SCF Done: -1637.42168641 Eh

Energy Value Units
HF -1637.4216864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6037 0.3107 2.9741 3.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.51551943 Eh

Energy Value Units
HF -1637.5155194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5592 0.1478 2.8900 3.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8750 -114.7708 -132.7478 10.7320 -12.6964 -7.3052

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