GENERAL INFO

Title: isocarbophos_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387669
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: -1524.41618787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5676 0.9661 3.7713 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831

JOB |

Energies

Energy Value Units
SCF Done: -1524.41618787 Eh
Zero-point correction 0.265207 Eh
Thermal correction to Energy 0.285127 Eh
Thermal correction to Enthalpy 0.286071 Eh
Thermal correction to Gibbs Free Energy 0.215201 Eh
Sum of electronic and zero-point Energies -1524.150981 Eh
Sum of electronic and thermal Energies -1524.131061 Eh
Sum of electronic and thermal Enthalpies -1524.130117 Eh
Sum of electronic and thermal Free Energies -1524.200987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5676 0.9661 3.7713 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831

JOB |

Energies

Energy Value Units
SCF Done: -1524.41618787 Eh

Energy Value Units
HF -1524.4161879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5676 0.9661 3.7713 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831

JOB |

Energies

Energy Value Units
SCF Done: -1524.41618787 Eh

Energy Value Units
HF -1524.4161879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5676 0.9661 3.7713 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2608 -99.0146 -128.2637 8.9421 -3.4173 4.6831

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.50487287 Eh

Energy Value Units
HF -1524.5048729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5326 0.9481 3.5463 7.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9928 -99.1855 -127.3324 8.9247 -3.8929 4.6121

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