GENERAL INFO

Title: Isoxathion_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388294
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: -1600.55575851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -0.6673 -1.3917 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5321 -124.8942 -142.0491 -2.7443 9.4106 3.1488

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575851 Eh
Zero-point correction 0.278765 Eh
Thermal correction to Energy 0.299178 Eh
Thermal correction to Enthalpy 0.300122 Eh
Thermal correction to Gibbs Free Energy 0.224767 Eh
Sum of electronic and zero-point Energies -1600.276994 Eh
Sum of electronic and thermal Energies -1600.256581 Eh
Sum of electronic and thermal Enthalpies -1600.255637 Eh
Sum of electronic and thermal Free Energies -1600.330992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -0.6673 -1.3917 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5321 -124.8942 -142.0491 -2.7443 9.4106 3.1488

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575851 Eh

Energy Value Units
HF -1600.5557585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -0.6673 -1.3917 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5320 -124.8942 -142.0491 -2.7443 9.4106 3.1488

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575851 Eh

Energy Value Units
HF -1600.5557585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -0.6673 -1.3917 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5321 -124.8942 -142.0491 -2.7443 9.4106 3.1488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.65829511 Eh

Energy Value Units
HF -1600.6582951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 -0.5102 -1.3784 1.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7193 -124.6760 -140.8540 -2.9399 9.1364 3.2872

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