GENERAL INFO

Title: piperophos_CONF1724_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256701
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: -1968.99902573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0880 -0.7802 -2.1732 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9444 -136.7658 -178.3936 -0.6077 11.0661 5.9999

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902573 Eh
Zero-point correction 0.419214 Eh
Thermal correction to Energy 0.444559 Eh
Thermal correction to Enthalpy 0.445503 Eh
Thermal correction to Gibbs Free Energy 0.362636 Eh
Sum of electronic and zero-point Energies -1968.579812 Eh
Sum of electronic and thermal Energies -1968.554466 Eh
Sum of electronic and thermal Enthalpies -1968.553522 Eh
Sum of electronic and thermal Free Energies -1968.636390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0880 -0.7802 -2.1732 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9444 -136.7658 -178.3936 -0.6077 11.0661 5.9999

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902573 Eh

Energy Value Units
HF -1968.9990257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0880 -0.7802 -2.1732 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9444 -136.7658 -178.3936 -0.6077 11.0661 5.9999

JOB |

Energies

Energy Value Units
SCF Done: -1968.99902573 Eh

Energy Value Units
HF -1968.9990257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0880 -0.7802 -2.1732 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9444 -136.7658 -178.3936 -0.6077 11.0661 5.9999

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.09056506 Eh

Energy Value Units
HF -1969.0905651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1838 -0.7345 -2.2292 4.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8830 -136.4548 -177.6767 -0.7445 11.2576 5.8924

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