GENERAL INFO

Title: Omethoate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388143
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: -1293.27557235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 1.3092 -0.7057 4.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557235 Eh
Zero-point correction 0.186266 Eh
Thermal correction to Energy 0.201974 Eh
Thermal correction to Enthalpy 0.202919 Eh
Thermal correction to Gibbs Free Energy 0.141273 Eh
Sum of electronic and zero-point Energies -1293.089306 Eh
Sum of electronic and thermal Energies -1293.073598 Eh
Sum of electronic and thermal Enthalpies -1293.072654 Eh
Sum of electronic and thermal Free Energies -1293.134300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 1.3092 -0.7057 4.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5061 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557235 Eh

Energy Value Units
HF -1293.2755724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 1.3092 -0.7057 4.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443

JOB |

Energies

Energy Value Units
SCF Done: -1293.27557235 Eh

Energy Value Units
HF -1293.2755724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 1.3092 -0.7057 4.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.35608155 Eh

Energy Value Units
HF -1293.3560816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0794 1.2753 -0.5828 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7795 -78.3323 -91.1110 -9.3330 -9.3235 -6.6634

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