GENERAL INFO

Title: Oxamyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388128
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: -1062.92845249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4568 5.0588 7.3337 9.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5978 -88.8104 -97.2833 15.0821 -10.9161 -3.4077

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Energies

Energy Value Units
SCF Done: -1062.92845249 Eh
Zero-point correction 0.211256 Eh
Thermal correction to Energy 0.228671 Eh
Thermal correction to Enthalpy 0.229616 Eh
Thermal correction to Gibbs Free Energy 0.163703 Eh
Sum of electronic and zero-point Energies -1062.717197 Eh
Sum of electronic and thermal Energies -1062.699781 Eh
Sum of electronic and thermal Enthalpies -1062.698837 Eh
Sum of electronic and thermal Free Energies -1062.764749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4568 5.0588 7.3337 9.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5978 -88.8104 -97.2833 15.0821 -10.9161 -3.4077

JOB |

Energies

Energy Value Units
SCF Done: -1062.92845249 Eh

Energy Value Units
HF -1062.9284525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4568 5.0588 7.3337 9.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5978 -88.8104 -97.2833 15.0821 -10.9161 -3.4077

JOB |

Energies

Energy Value Units
SCF Done: -1062.92845249 Eh

Energy Value Units
HF -1062.9284525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4568 5.0588 7.3337 9.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5978 -88.8104 -97.2833 15.0821 -10.9161 -3.4077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1062.98060982 Eh

Energy Value Units
HF -1062.9806098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4403 5.1141 7.2779 9.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8711 -88.3242 -96.9270 15.1686 -10.8003 -3.3412

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