GENERAL INFO

Title: pyrazophos_CONF278_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398418
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: -1825.94090966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 1.7902 -5.3056 5.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7311 -149.6049 -163.7611 21.9864 31.1731 -4.1016

JOB |

Energies

Energy Value Units
SCF Done: -1825.94090966 Eh
Zero-point correction 0.342624 Eh
Thermal correction to Energy 0.368404 Eh
Thermal correction to Enthalpy 0.369348 Eh
Thermal correction to Gibbs Free Energy 0.282241 Eh
Sum of electronic and zero-point Energies -1825.598286 Eh
Sum of electronic and thermal Energies -1825.572506 Eh
Sum of electronic and thermal Enthalpies -1825.571561 Eh
Sum of electronic and thermal Free Energies -1825.658669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 1.7902 -5.3056 5.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7311 -149.6049 -163.7611 21.9864 31.1731 -4.1016

JOB |

Energies

Energy Value Units
SCF Done: -1825.94090966 Eh

Energy Value Units
HF -1825.9409097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 1.7902 -5.3056 5.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7311 -149.6049 -163.7611 21.9864 31.1731 -4.1016

JOB |

Energies

Energy Value Units
SCF Done: -1825.94090966 Eh

Energy Value Units
HF -1825.9409097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 1.7902 -5.3056 5.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7311 -149.6049 -163.7611 21.9864 31.1731 -4.1016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.05603075 Eh

Energy Value Units
HF -1826.0560308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2537 1.9630 -5.2822 5.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6022 -148.7480 -163.0111 21.3750 31.0310 -3.8267

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