GENERAL INFO

Title: Omethoate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388136
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1293.29556898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1729 0.6298 0.4679 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8452 -79.1592 -94.0648 -7.8525 -15.7424 -7.3441

JOB |

Energies

Energy Value Units
SCF Done: -1293.29556898 Eh
Zero-point correction 0.185435 Eh
Thermal correction to Energy 0.201411 Eh
Thermal correction to Enthalpy 0.202356 Eh
Thermal correction to Gibbs Free Energy 0.139961 Eh
Sum of electronic and zero-point Energies -1293.110134 Eh
Sum of electronic and thermal Energies -1293.094158 Eh
Sum of electronic and thermal Enthalpies -1293.093213 Eh
Sum of electronic and thermal Free Energies -1293.155608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1729 0.6298 0.4679 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8452 -79.1592 -94.0648 -7.8525 -15.7424 -7.3441

JOB |

Energies

Energy Value Units
SCF Done: -1293.29556898 Eh

Energy Value Units
HF -1293.295569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1729 0.6298 0.4679 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8452 -79.1592 -94.0649 -7.8525 -15.7424 -7.3441

JOB |

Energies

Energy Value Units
SCF Done: -1293.29556898 Eh

Energy Value Units
HF -1293.295569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1729 0.6298 0.4679 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8452 -79.1592 -94.0649 -7.8525 -15.7424 -7.3441

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37384571 Eh

Energy Value Units
HF -1293.3738457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1304 0.7846 0.4468 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6441 -78.5647 -93.2906 -7.5281 -16.0221 -7.1682

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