GENERAL INFO

Title: pyrazophos_CONF267_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398430
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

JOB |

Energies

Energy Value Units
SCF Done: -1825.92134466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 1.8036 -0.8825 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027

JOB |

Energies

Energy Value Units
SCF Done: -1825.92134466 Eh
Zero-point correction 0.343597 Eh
Thermal correction to Energy 0.369427 Eh
Thermal correction to Enthalpy 0.370372 Eh
Thermal correction to Gibbs Free Energy 0.282104 Eh
Sum of electronic and zero-point Energies -1825.577748 Eh
Sum of electronic and thermal Energies -1825.551917 Eh
Sum of electronic and thermal Enthalpies -1825.550973 Eh
Sum of electronic and thermal Free Energies -1825.639241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 1.8036 -0.8825 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027

JOB |

Energies

Energy Value Units
SCF Done: -1825.92134466 Eh

Energy Value Units
HF -1825.9213447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 1.8036 -0.8825 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027

JOB |

Energies

Energy Value Units
SCF Done: -1825.92134466 Eh

Energy Value Units
HF -1825.9213447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 1.8036 -0.8825 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.03886765 Eh

Energy Value Units
HF -1826.0388676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 1.8093 -1.0658 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8831 -145.1251 -162.2400 -14.5177 -4.1331 0.0824

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