GENERAL INFO

Title: pyrazophos_CONF86_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398428
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: -1825.92173716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 2.2008 -0.8728 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7735 -147.4786 -162.9010 19.8274 2.4826 -0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173716 Eh
Zero-point correction 0.343579 Eh
Thermal correction to Energy 0.369396 Eh
Thermal correction to Enthalpy 0.370341 Eh
Thermal correction to Gibbs Free Energy 0.283256 Eh
Sum of electronic and zero-point Energies -1825.578158 Eh
Sum of electronic and thermal Energies -1825.552341 Eh
Sum of electronic and thermal Enthalpies -1825.551397 Eh
Sum of electronic and thermal Free Energies -1825.638481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 2.2008 -0.8728 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7735 -147.4786 -162.9010 19.8274 2.4826 -0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173716 Eh

Energy Value Units
HF -1825.9217372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 2.2008 -0.8728 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7735 -147.4786 -162.9010 19.8274 2.4826 -0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173716 Eh

Energy Value Units
HF -1825.9217372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 2.2008 -0.8728 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7735 -147.4786 -162.9010 19.8274 2.4826 -0.9758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.03875456 Eh

Energy Value Units
HF -1826.0387546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9767 2.1730 -1.0542 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3630 -146.9366 -161.8644 19.2249 3.1524 -1.0781

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