GENERAL INFO

Title: Propetamphos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387933
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO4PS
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: -1488.68662583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 1.9799 -1.9797 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3305 -111.1645 -125.7368 6.2134 9.4765 0.2499

JOB |

Energies

Energy Value Units
SCF Done: -1488.68662583 Eh
Zero-point correction 0.303608 Eh
Thermal correction to Energy 0.325459 Eh
Thermal correction to Enthalpy 0.326403 Eh
Thermal correction to Gibbs Free Energy 0.250032 Eh
Sum of electronic and zero-point Energies -1488.383018 Eh
Sum of electronic and thermal Energies -1488.361167 Eh
Sum of electronic and thermal Enthalpies -1488.360223 Eh
Sum of electronic and thermal Free Energies -1488.436593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 1.9799 -1.9797 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3305 -111.1645 -125.7368 6.2134 9.4765 0.2499

JOB |

Energies

Energy Value Units
SCF Done: -1488.68662583 Eh

Energy Value Units
HF -1488.6866258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 1.9799 -1.9797 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3305 -111.1645 -125.7368 6.2134 9.4765 0.2499

JOB |

Energies

Energy Value Units
SCF Done: -1488.68662583 Eh

Energy Value Units
HF -1488.6866258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 1.9799 -1.9797 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3305 -111.1645 -125.7368 6.2134 9.4765 0.2499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.77355369 Eh

Energy Value Units
HF -1488.7735537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8088 2.0376 -1.9904 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9376 -110.8599 -125.1704 5.9364 9.4719 0.3019

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