GENERAL INFO

Title: isocarbophos_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387667
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H16NO4PS
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: -1524.41652404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -2.7965 1.9445 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0170 -142.2580 -114.9562 17.0583 4.3645 -7.2077

JOB |

Energies

Energy Value Units
SCF Done: -1524.41652404 Eh
Zero-point correction 0.265327 Eh
Thermal correction to Energy 0.285116 Eh
Thermal correction to Enthalpy 0.286060 Eh
Thermal correction to Gibbs Free Energy 0.216756 Eh
Sum of electronic and zero-point Energies -1524.151197 Eh
Sum of electronic and thermal Energies -1524.131408 Eh
Sum of electronic and thermal Enthalpies -1524.130464 Eh
Sum of electronic and thermal Free Energies -1524.199768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -2.7965 1.9445 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0170 -142.2580 -114.9562 17.0583 4.3645 -7.2077

JOB |

Energies

Energy Value Units
SCF Done: -1524.41652404 Eh

Energy Value Units
HF -1524.416524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -2.7965 1.9445 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0170 -142.2580 -114.9562 17.0583 4.3645 -7.2077

JOB |

Energies

Energy Value Units
SCF Done: -1524.41652404 Eh

Energy Value Units
HF -1524.416524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -2.7965 1.9445 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0170 -142.2580 -114.9562 17.0583 4.3645 -7.2077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.50519712 Eh

Energy Value Units
HF -1524.5051971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 -2.8131 1.8925 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9412 -142.2400 -114.3885 17.0215 4.2105 -7.2656

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