GENERAL INFO

Title: Propetamphos_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO4PS
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: -1488.69781493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0763 6.8931 0.0815 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7838 -116.8826 -125.6679 6.1902 10.4317 -4.0817

JOB |

Energies

Energy Value Units
SCF Done: -1488.69781493 Eh
Zero-point correction 0.302384 Eh
Thermal correction to Energy 0.323386 Eh
Thermal correction to Enthalpy 0.324331 Eh
Thermal correction to Gibbs Free Energy 0.251148 Eh
Sum of electronic and zero-point Energies -1488.395431 Eh
Sum of electronic and thermal Energies -1488.374429 Eh
Sum of electronic and thermal Enthalpies -1488.373484 Eh
Sum of electronic and thermal Free Energies -1488.446667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0763 6.8931 0.0815 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7838 -116.8826 -125.6679 6.1902 10.4317 -4.0817

JOB |

Energies

Energy Value Units
SCF Done: -1488.69781493 Eh

Energy Value Units
HF -1488.6978149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0763 6.8931 0.0815 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7838 -116.8826 -125.6679 6.1902 10.4317 -4.0817

JOB |

Energies

Energy Value Units
SCF Done: -1488.69781493 Eh

Energy Value Units
HF -1488.6978149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0763 6.8931 0.0815 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7838 -116.8826 -125.6679 6.1902 10.4317 -4.0817

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.78362636 Eh

Energy Value Units
HF -1488.7836264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2641 6.8156 0.1944 7.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6477 -116.4804 -124.8640 5.7681 11.0728 -4.3278

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