GENERAL INFO

Title: pyrazophos_CONF252_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398431
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: -1825.92153996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 1.6970 -1.0978 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7748 -146.7770 -163.4226 -14.6163 -2.4812 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1825.92153996 Eh
Zero-point correction 0.343637 Eh
Thermal correction to Energy 0.369442 Eh
Thermal correction to Enthalpy 0.370386 Eh
Thermal correction to Gibbs Free Energy 0.282355 Eh
Sum of electronic and zero-point Energies -1825.577903 Eh
Sum of electronic and thermal Energies -1825.552098 Eh
Sum of electronic and thermal Enthalpies -1825.551154 Eh
Sum of electronic and thermal Free Energies -1825.639185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 1.6970 -1.0978 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7748 -146.7770 -163.4226 -14.6163 -2.4812 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1825.92153996 Eh

Energy Value Units
HF -1825.92154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 1.6970 -1.0978 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7748 -146.7770 -163.4226 -14.6163 -2.4812 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1825.92153996 Eh

Energy Value Units
HF -1825.92154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 1.6970 -1.0978 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7748 -146.7770 -163.4226 -14.6163 -2.4812 0.0487

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.03905990 Eh

Energy Value Units
HF -1826.0390599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5674 1.6839 -1.2811 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4919 -146.2587 -162.4382 -14.4597 -3.1645 -0.0387

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