GENERAL INFO

Title: Aldicarb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388843
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.505772832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 4.8928 1.2477 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8005 -81.7273 -82.0688 26.3035 -11.6413 1.0989

JOB |

Energies

Energy Value Units
SCF Done: -933.505772832 Eh
Zero-point correction 0.212410 Eh
Thermal correction to Energy 0.227527 Eh
Thermal correction to Enthalpy 0.228471 Eh
Thermal correction to Gibbs Free Energy 0.168890 Eh
Sum of electronic and zero-point Energies -933.293363 Eh
Sum of electronic and thermal Energies -933.278246 Eh
Sum of electronic and thermal Enthalpies -933.277302 Eh
Sum of electronic and thermal Free Energies -933.336883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 4.8928 1.2477 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8005 -81.7273 -82.0688 26.3035 -11.6413 1.0989

JOB |

Energies

Energy Value Units
SCF Done: -933.505772832 Eh

Energy Value Units
HF -933.5057728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 4.8928 1.2477 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8005 -81.7273 -82.0688 26.3036 -11.6413 1.0989

JOB |

Energies

Energy Value Units
SCF Done: -933.505772832 Eh

Energy Value Units
HF -933.5057728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1689 4.8928 1.2477 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8005 -81.7273 -82.0688 26.3036 -11.6413 1.0989

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.547346191 Eh

Energy Value Units
HF -933.5473462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1844 4.8061 1.2402 7.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8660 -81.3303 -81.7737 25.9486 -11.4829 1.0064

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