GENERAL INFO

Title: pyrazophos_CONF182_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20N3O5PS
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: -1825.94074374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 2.2390 -0.4296 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2306 -141.6403 -165.1403 -20.2702 -7.0405 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1825.94074374 Eh
Zero-point correction 0.342985 Eh
Thermal correction to Energy 0.368547 Eh
Thermal correction to Enthalpy 0.369491 Eh
Thermal correction to Gibbs Free Energy 0.283836 Eh
Sum of electronic and zero-point Energies -1825.597759 Eh
Sum of electronic and thermal Energies -1825.572197 Eh
Sum of electronic and thermal Enthalpies -1825.571252 Eh
Sum of electronic and thermal Free Energies -1825.656908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 2.2390 -0.4296 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2306 -141.6403 -165.1403 -20.2702 -7.0405 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1825.94074374 Eh

Energy Value Units
HF -1825.9407437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 2.2390 -0.4296 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2306 -141.6403 -165.1403 -20.2702 -7.0405 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1825.94074374 Eh

Energy Value Units
HF -1825.9407437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 2.2390 -0.4296 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2306 -141.6403 -165.1403 -20.2702 -7.0405 -1.3050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.05556696 Eh

Energy Value Units
HF -1826.055567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 2.2773 -0.7252 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1475 -141.2337 -164.0989 -20.2346 -8.2322 -1.3182

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