GENERAL INFO

Title: Omethoate_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388142
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: -1293.27557237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 1.3092 -0.7052 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5155 -78.3777 -92.1830 -9.6865 -9.6625 -6.8421

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557237 Eh
Zero-point correction 0.186267 Eh
Thermal correction to Energy 0.201973 Eh
Thermal correction to Enthalpy 0.202917 Eh
Thermal correction to Gibbs Free Energy 0.141292 Eh
Sum of electronic and zero-point Energies -1293.089305 Eh
Sum of electronic and thermal Energies -1293.073600 Eh
Sum of electronic and thermal Enthalpies -1293.072656 Eh
Sum of electronic and thermal Free Energies -1293.134280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 1.3092 -0.7052 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5155 -78.3777 -92.1830 -9.6865 -9.6625 -6.8421

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557237 Eh

Energy Value Units
HF -1293.2755724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 1.3092 -0.7052 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5155 -78.3777 -92.1830 -9.6865 -9.6625 -6.8421

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557237 Eh

Energy Value Units
HF -1293.2755724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 1.3092 -0.7052 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5155 -78.3777 -92.1830 -9.6865 -9.6625 -6.8421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.35608025 Eh

Energy Value Units
HF -1293.3560803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0804 1.2754 -0.5824 4.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7886 -78.3263 -91.1102 -9.3368 -9.3173 -6.6615

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