GENERAL INFO

Title: Oxamyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388129
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13N3O3S
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: -1062.92930763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3654 -6.4186 5.0972 11.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7966 -81.8798 -97.2786 20.6970 16.3883 -4.4661

JOB |

Energies

Energy Value Units
SCF Done: -1062.92930763 Eh
Zero-point correction 0.211196 Eh
Thermal correction to Energy 0.228530 Eh
Thermal correction to Enthalpy 0.229474 Eh
Thermal correction to Gibbs Free Energy 0.164079 Eh
Sum of electronic and zero-point Energies -1062.718112 Eh
Sum of electronic and thermal Energies -1062.700778 Eh
Sum of electronic and thermal Enthalpies -1062.699834 Eh
Sum of electronic and thermal Free Energies -1062.765229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3654 -6.4186 5.0972 11.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7966 -81.8798 -97.2786 20.6970 16.3883 -4.4661

JOB |

Energies

Energy Value Units
SCF Done: -1062.92930763 Eh

Energy Value Units
HF -1062.9293076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3654 -6.4186 5.0972 11.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7966 -81.8798 -97.2786 20.6970 16.3883 -4.4661

JOB |

Energies

Energy Value Units
SCF Done: -1062.92930763 Eh

Energy Value Units
HF -1062.9293076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3654 -6.4186 5.0972 11.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7966 -81.8798 -97.2786 20.6970 16.3883 -4.4661

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1062.98162362 Eh

Energy Value Units
HF -1062.9816236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3231 -6.2817 5.0570 10.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8529 -81.3686 -96.9216 20.4232 16.2310 -4.3876

Report data Creative Commons License
This HTML file Creative Commons License