GENERAL INFO

Title: Isoxathion_CONF130_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388295
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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: -1600.55543869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 0.0877 1.4773 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785

JOB |

Energies

Energy Value Units
SCF Done: -1600.55543869 Eh
Zero-point correction 0.278858 Eh
Thermal correction to Energy 0.299194 Eh
Thermal correction to Enthalpy 0.300138 Eh
Thermal correction to Gibbs Free Energy 0.225880 Eh
Sum of electronic and zero-point Energies -1600.276581 Eh
Sum of electronic and thermal Energies -1600.256245 Eh
Sum of electronic and thermal Enthalpies -1600.255301 Eh
Sum of electronic and thermal Free Energies -1600.329559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 0.0877 1.4773 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785

JOB |

Energies

Energy Value Units
SCF Done: -1600.55543869 Eh

Energy Value Units
HF -1600.5554387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 0.0877 1.4773 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785

JOB |

Energies

Energy Value Units
SCF Done: -1600.55543869 Eh

Energy Value Units
HF -1600.5554387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 0.0877 1.4773 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1600.65789201 Eh

Energy Value Units
HF -1600.657892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3274 -0.0400 1.3905 1.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4762 -137.4885 -129.2245 -11.0070 5.7458 3.6011

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