GENERAL INFO

Title: Propetamphos_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387924
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: -1488.69729239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 5.8120 0.9782 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7497 -117.4481 -127.5447 7.6696 13.1296 -4.6519

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Energies

Energy Value Units
SCF Done: -1488.69729239 Eh
Zero-point correction 0.302452 Eh
Thermal correction to Energy 0.324393 Eh
Thermal correction to Enthalpy 0.325337 Eh
Thermal correction to Gibbs Free Energy 0.248663 Eh
Sum of electronic and zero-point Energies -1488.394841 Eh
Sum of electronic and thermal Energies -1488.372899 Eh
Sum of electronic and thermal Enthalpies -1488.371955 Eh
Sum of electronic and thermal Free Energies -1488.448629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 5.8120 0.9782 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7497 -117.4481 -127.5447 7.6696 13.1296 -4.6519

JOB |

Energies

Energy Value Units
SCF Done: -1488.69729239 Eh

Energy Value Units
HF -1488.6972924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 5.8120 0.9782 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7497 -117.4481 -127.5447 7.6696 13.1296 -4.6519

JOB |

Energies

Energy Value Units
SCF Done: -1488.69729239 Eh

Energy Value Units
HF -1488.6972924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5541 5.8120 0.9782 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7497 -117.4481 -127.5447 7.6696 13.1296 -4.6519

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1488.78311915 Eh

Energy Value Units
HF -1488.7831192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7358 5.6319 1.0597 5.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6929 -116.8548 -126.8548 7.1795 13.7100 -4.9511

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