GENERAL INFO

Title: isocarbophos_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387671
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: -1524.41513567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0086 -1.0326 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1651 -99.2688 -124.4209 -5.0237 -11.3525 -5.3129

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513567 Eh
Zero-point correction 0.265267 Eh
Thermal correction to Energy 0.285159 Eh
Thermal correction to Enthalpy 0.286103 Eh
Thermal correction to Gibbs Free Energy 0.215713 Eh
Sum of electronic and zero-point Energies -1524.149869 Eh
Sum of electronic and thermal Energies -1524.129977 Eh
Sum of electronic and thermal Enthalpies -1524.129033 Eh
Sum of electronic and thermal Free Energies -1524.199423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0086 -1.0326 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1651 -99.2688 -124.4209 -5.0237 -11.3525 -5.3129

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513567 Eh

Energy Value Units
HF -1524.4151357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0086 -1.0326 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1651 -99.2688 -124.4209 -5.0237 -11.3525 -5.3129

JOB |

Energies

Energy Value Units
SCF Done: -1524.41513567 Eh

Energy Value Units
HF -1524.4151357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.0086 -1.0326 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1651 -99.2688 -124.4209 -5.0237 -11.3525 -5.3129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1524.50435431 Eh

Energy Value Units
HF -1524.5043543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1358 -0.9542 -0.9521 5.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1692 -99.3354 -123.6487 -5.0085 -11.4867 -5.2351

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