GENERAL INFO

Title: pyrazophos_CONF273_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398419
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: -1825.94064354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 1.1582 3.6904 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7126 -161.4887 -150.2291 -39.0764 -10.0752 -9.0575

JOB |

Energies

Energy Value Units
SCF Done: -1825.94064354 Eh
Zero-point correction 0.342722 Eh
Thermal correction to Energy 0.368327 Eh
Thermal correction to Enthalpy 0.369271 Eh
Thermal correction to Gibbs Free Energy 0.283945 Eh
Sum of electronic and zero-point Energies -1825.597922 Eh
Sum of electronic and thermal Energies -1825.572317 Eh
Sum of electronic and thermal Enthalpies -1825.571373 Eh
Sum of electronic and thermal Free Energies -1825.656699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 1.1582 3.6904 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7126 -161.4887 -150.2291 -39.0764 -10.0752 -9.0575

JOB |

Energies

Energy Value Units
SCF Done: -1825.94064354 Eh

Energy Value Units
HF -1825.9406435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 1.1582 3.6904 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7126 -161.4887 -150.2291 -39.0764 -10.0752 -9.0575

JOB |

Energies

Energy Value Units
SCF Done: -1825.94064354 Eh

Energy Value Units
HF -1825.9406435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 1.1582 3.6904 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7126 -161.4887 -150.2291 -39.0764 -10.0752 -9.0575

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.05585143 Eh

Energy Value Units
HF -1826.0558514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2909 1.1542 3.5559 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5602 -160.5324 -149.4540 -39.1449 -9.8071 -8.6950

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