GENERAL INFO

Title: pyrazophos_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398429
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: -1825.92173718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 2.2000 0.8734 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7749 -147.4795 -162.8999 -19.8297 2.4762 0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173718 Eh
Zero-point correction 0.343579 Eh
Thermal correction to Energy 0.369397 Eh
Thermal correction to Enthalpy 0.370341 Eh
Thermal correction to Gibbs Free Energy 0.283257 Eh
Sum of electronic and zero-point Energies -1825.578158 Eh
Sum of electronic and thermal Energies -1825.552340 Eh
Sum of electronic and thermal Enthalpies -1825.551396 Eh
Sum of electronic and thermal Free Energies -1825.638480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 2.2000 0.8734 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -147.4795 -162.8999 -19.8297 2.4762 0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173718 Eh

Energy Value Units
HF -1825.9217372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 2.2000 0.8734 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7749 -147.4795 -162.8999 -19.8297 2.4762 0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1825.92173718 Eh

Energy Value Units
HF -1825.9217372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 2.2000 0.8734 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7748 -147.4795 -162.8999 -19.8297 2.4762 0.9775

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.03875563 Eh

Energy Value Units
HF -1826.0387556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 2.1722 1.0548 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3641 -146.9375 -161.8634 -19.2273 3.1461 1.0797

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