GENERAL INFO

Title: Omethoate_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388144
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: -1293.27506527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 2.7560 -0.8656 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503

JOB |

Energies

Energy Value Units
SCF Done: -1293.27506527 Eh
Zero-point correction 0.186222 Eh
Thermal correction to Energy 0.201917 Eh
Thermal correction to Enthalpy 0.202861 Eh
Thermal correction to Gibbs Free Energy 0.141328 Eh
Sum of electronic and zero-point Energies -1293.088843 Eh
Sum of electronic and thermal Energies -1293.073148 Eh
Sum of electronic and thermal Enthalpies -1293.072204 Eh
Sum of electronic and thermal Free Energies -1293.133737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 2.7560 -0.8656 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503

JOB |

Energies

Energy Value Units
SCF Done: -1293.27506527 Eh

Energy Value Units
HF -1293.2750653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 2.7560 -0.8656 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503

JOB |

Energies

Energy Value Units
SCF Done: -1293.27506527 Eh

Energy Value Units
HF -1293.2750653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 2.7560 -0.8656 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.35559742 Eh

Energy Value Units
HF -1293.3555974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3235 2.5778 -0.7931 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6617 -80.4675 -88.8803 -3.5353 4.3209 4.8229

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