GENERAL INFO

Title: Isoxathion_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388293
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: -1600.55575853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 -0.6702 -1.3953 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575853 Eh
Zero-point correction 0.278766 Eh
Thermal correction to Energy 0.299180 Eh
Thermal correction to Enthalpy 0.300124 Eh
Thermal correction to Gibbs Free Energy 0.224765 Eh
Sum of electronic and zero-point Energies -1600.276992 Eh
Sum of electronic and thermal Energies -1600.256579 Eh
Sum of electronic and thermal Enthalpies -1600.255635 Eh
Sum of electronic and thermal Free Energies -1600.330993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 -0.6702 -1.3953 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575853 Eh

Energy Value Units
HF -1600.5557585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 -0.6702 -1.3953 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404

JOB |

Energies

Energy Value Units
SCF Done: -1600.55575853 Eh

Energy Value Units
HF -1600.5557585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5988 -0.6702 -1.3953 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.65829436 Eh

Energy Value Units
HF -1600.6582944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 -0.5130 -1.3818 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7402 -124.6850 -140.8381 -2.9382 9.1348 3.2791

Report data Creative Commons License
This HTML file Creative Commons License