GENERAL INFO

Title: Propetamphos_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387922
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: -1488.69771085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9525 -1.3015 -4.3532 6.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939

JOB |

Energies

Energy Value Units
SCF Done: -1488.69771085 Eh
Zero-point correction 0.301862 Eh
Thermal correction to Energy 0.324111 Eh
Thermal correction to Enthalpy 0.325055 Eh
Thermal correction to Gibbs Free Energy 0.246803 Eh
Sum of electronic and zero-point Energies -1488.395849 Eh
Sum of electronic and thermal Energies -1488.373600 Eh
Sum of electronic and thermal Enthalpies -1488.372656 Eh
Sum of electronic and thermal Free Energies -1488.450908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9525 -1.3015 -4.3532 6.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939

JOB |

Energies

Energy Value Units
SCF Done: -1488.69771085 Eh

Energy Value Units
HF -1488.6977109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9525 -1.3015 -4.3532 6.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939

JOB |

Energies

Energy Value Units
SCF Done: -1488.69771085 Eh

Energy Value Units
HF -1488.6977109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9525 -1.3015 -4.3532 6.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.78286146 Eh

Energy Value Units
HF -1488.7828615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9404 -1.2940 -4.4711 6.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3741 -114.6266 -124.1797 -12.6894 5.9703 6.3569

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