GENERAL INFO

Title: piperophos_CONF1521_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369338
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: -1968.99632151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 1.8859 -3.9636 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5751 -150.8346 -168.1147 13.1020 7.4904 -8.4480

JOB |

Energies

Energy Value Units
SCF Done: -1968.99632151 Eh
Zero-point correction 0.419505 Eh
Thermal correction to Energy 0.444916 Eh
Thermal correction to Enthalpy 0.445860 Eh
Thermal correction to Gibbs Free Energy 0.362378 Eh
Sum of electronic and zero-point Energies -1968.576817 Eh
Sum of electronic and thermal Energies -1968.551406 Eh
Sum of electronic and thermal Enthalpies -1968.550462 Eh
Sum of electronic and thermal Free Energies -1968.633943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 1.8859 -3.9636 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5751 -150.8346 -168.1147 13.1020 7.4904 -8.4480

JOB |

Energies

Energy Value Units
SCF Done: -1968.99632151 Eh

Energy Value Units
HF -1968.9963215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 1.8859 -3.9636 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5751 -150.8346 -168.1147 13.1020 7.4904 -8.4480

JOB |

Energies

Energy Value Units
SCF Done: -1968.99632151 Eh

Energy Value Units
HF -1968.9963215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 1.8859 -3.9636 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5751 -150.8346 -168.1147 13.1020 7.4904 -8.4480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.08807652 Eh

Energy Value Units
HF -1969.0880765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3535 1.9401 -3.8834 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6117 -150.5062 -167.0896 13.0640 7.9031 -8.4425

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