GENERAL INFO

Title: Isoxathion_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388292
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: -1600.55505220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 -1.7900 -1.5030 3.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4015 -117.1668 -141.4930 -0.4910 -3.0889 5.1384

JOB |

Energies

Energy Value Units
SCF Done: -1600.55505220 Eh
Zero-point correction 0.278712 Eh
Thermal correction to Energy 0.299206 Eh
Thermal correction to Enthalpy 0.300151 Eh
Thermal correction to Gibbs Free Energy 0.224848 Eh
Sum of electronic and zero-point Energies -1600.276340 Eh
Sum of electronic and thermal Energies -1600.255846 Eh
Sum of electronic and thermal Enthalpies -1600.254902 Eh
Sum of electronic and thermal Free Energies -1600.330204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 -1.7900 -1.5030 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4015 -117.1668 -141.4930 -0.4910 -3.0889 5.1384

JOB |

Energies

Energy Value Units
SCF Done: -1600.55505220 Eh

Energy Value Units
HF -1600.5550522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 -1.7900 -1.5030 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4015 -117.1668 -141.4930 -0.4910 -3.0889 5.1384

JOB |

Energies

Energy Value Units
SCF Done: -1600.55505220 Eh

Energy Value Units
HF -1600.5550522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4669 -1.7900 -1.5030 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4015 -117.1668 -141.4930 -0.4910 -3.0889 5.1384

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.65695764 Eh

Energy Value Units
HF -1600.6569576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 -1.7048 -1.6652 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2754 -117.1072 -140.4785 -0.4716 -3.6874 4.9013

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