GENERAL INFO

Title: piperophos_CONF1723_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1968.99902582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -0.7791 -2.1730 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9459 -136.7624 -178.3939 -0.6090 11.0652 5.9902

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902582 Eh
Zero-point correction 0.419219 Eh
Thermal correction to Energy 0.444562 Eh
Thermal correction to Enthalpy 0.445506 Eh
Thermal correction to Gibbs Free Energy 0.362661 Eh
Sum of electronic and zero-point Energies -1968.579807 Eh
Sum of electronic and thermal Energies -1968.554464 Eh
Sum of electronic and thermal Enthalpies -1968.553520 Eh
Sum of electronic and thermal Free Energies -1968.636364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -0.7791 -2.1730 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9459 -136.7624 -178.3939 -0.6090 11.0652 5.9902

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902582 Eh

Energy Value Units
HF -1968.9990258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -0.7791 -2.1730 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9459 -136.7624 -178.3939 -0.6090 11.0652 5.9902

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902582 Eh

Energy Value Units
HF -1968.9990258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -0.7791 -2.1730 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9459 -136.7624 -178.3939 -0.6090 11.0652 5.9902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.09056518 Eh

Energy Value Units
HF -1969.0905652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1841 -0.7335 -2.2290 4.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8847 -136.4516 -177.6768 -0.7455 11.2569 5.8827

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