GENERAL INFO

Title: Propetamphos_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387931
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: -1488.68652039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 2.4238 -1.5945 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4434 -112.2311 -125.2158 3.4678 12.1835 2.7213

JOB |

Energies

Energy Value Units
SCF Done: -1488.68652039 Eh
Zero-point correction 0.303343 Eh
Thermal correction to Energy 0.325392 Eh
Thermal correction to Enthalpy 0.326336 Eh
Thermal correction to Gibbs Free Energy 0.249152 Eh
Sum of electronic and zero-point Energies -1488.383178 Eh
Sum of electronic and thermal Energies -1488.361129 Eh
Sum of electronic and thermal Enthalpies -1488.360185 Eh
Sum of electronic and thermal Free Energies -1488.437368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 2.4238 -1.5945 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4434 -112.2312 -125.2158 3.4678 12.1835 2.7213

JOB |

Energies

Energy Value Units
SCF Done: -1488.68652039 Eh

Energy Value Units
HF -1488.6865204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 2.4238 -1.5945 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4434 -112.2312 -125.2158 3.4678 12.1835 2.7213

JOB |

Energies

Energy Value Units
SCF Done: -1488.68652039 Eh

Energy Value Units
HF -1488.6865204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 2.4238 -1.5945 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4434 -112.2312 -125.2158 3.4678 12.1835 2.7213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.77379500 Eh

Energy Value Units
HF -1488.773795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 2.4805 -1.5725 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9107 -111.9211 -124.6202 3.1553 12.0604 2.7322

Report data Creative Commons License
This HTML file Creative Commons License