GENERAL INFO

Title: pyrazophos_CONF269_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398420
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: -1825.94073162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 2.2800 -0.4368 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0646 -140.1058 -165.1644 -20.6875 -7.6906 -2.1100

JOB |

Energies

Energy Value Units
SCF Done: -1825.94073162 Eh
Zero-point correction 0.342462 Eh
Thermal correction to Energy 0.368340 Eh
Thermal correction to Enthalpy 0.369284 Eh
Thermal correction to Gibbs Free Energy 0.281710 Eh
Sum of electronic and zero-point Energies -1825.598270 Eh
Sum of electronic and thermal Energies -1825.572392 Eh
Sum of electronic and thermal Enthalpies -1825.571448 Eh
Sum of electronic and thermal Free Energies -1825.659022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 2.2800 -0.4368 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0645 -140.1058 -165.1644 -20.6875 -7.6906 -2.1100

JOB |

Energies

Energy Value Units
SCF Done: -1825.94073162 Eh

Energy Value Units
HF -1825.9407316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 2.2800 -0.4368 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0645 -140.1058 -165.1644 -20.6875 -7.6906 -2.1100

JOB |

Energies

Energy Value Units
SCF Done: -1825.94073162 Eh

Energy Value Units
HF -1825.9407316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 2.2800 -0.4368 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0645 -140.1058 -165.1644 -20.6875 -7.6906 -2.1100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.05561573 Eh

Energy Value Units
HF -1826.0556157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 2.3106 -0.7062 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7428 -139.7252 -164.1617 -20.6310 -8.7498 -2.0707

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