GENERAL INFO

Title: isocarbophos_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387670
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: -1524.41513573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0038 -1.0298 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1817 -99.2820 -124.4128 -5.0361 -11.3466 -5.3106

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513573 Eh
Zero-point correction 0.265275 Eh
Thermal correction to Energy 0.285162 Eh
Thermal correction to Enthalpy 0.286106 Eh
Thermal correction to Gibbs Free Energy 0.215739 Eh
Sum of electronic and zero-point Energies -1524.149861 Eh
Sum of electronic and thermal Energies -1524.129974 Eh
Sum of electronic and thermal Enthalpies -1524.129029 Eh
Sum of electronic and thermal Free Energies -1524.199397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0038 -1.0298 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1817 -99.2820 -124.4128 -5.0361 -11.3466 -5.3106

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513573 Eh

Energy Value Units
HF -1524.4151357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0038 -1.0298 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1817 -99.2820 -124.4128 -5.0361 -11.3466 -5.3106

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513573 Eh

Energy Value Units
HF -1524.4151357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0038 -1.0298 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1817 -99.2820 -124.4128 -5.0361 -11.3466 -5.3106

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.50435276 Eh

Energy Value Units
HF -1524.5043528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1358 -0.9494 -0.9496 5.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1856 -99.3480 -123.6411 -5.0205 -11.4807 -5.2326

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