GENERAL INFO

Title: Omethoate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388146
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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: -1293.27531408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7675 0.3368 -0.1526 3.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749

JOB |

Energies

Energy Value Units
SCF Done: -1293.27531408 Eh
Zero-point correction 0.186290 Eh
Thermal correction to Energy 0.202015 Eh
Thermal correction to Enthalpy 0.202959 Eh
Thermal correction to Gibbs Free Energy 0.141317 Eh
Sum of electronic and zero-point Energies -1293.089024 Eh
Sum of electronic and thermal Energies -1293.073299 Eh
Sum of electronic and thermal Enthalpies -1293.072355 Eh
Sum of electronic and thermal Free Energies -1293.133997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7675 0.3368 -0.1526 3.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749

JOB |

Energies

Energy Value Units
SCF Done: -1293.27531408 Eh

Energy Value Units
HF -1293.2753141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7675 0.3368 -0.1526 3.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749

JOB |

Energies

Energy Value Units
SCF Done: -1293.27531408 Eh

Energy Value Units
HF -1293.2753141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7675 0.3368 -0.1526 3.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7304 -79.6234 -90.9625 5.8449 -8.8114 5.6749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.35597464 Eh

Energy Value Units
HF -1293.3559746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7259 0.4520 -0.1678 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3920 -79.1889 -90.2698 5.4409 -8.8400 5.4298

Report data Creative Commons License
This HTML file Creative Commons License