GENERAL INFO

Title: Aldicarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388842
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: -933.504854337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0656 4.9126 1.2677 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0866 -82.2139 -82.0595 26.3732 -11.4654 1.2543

JOB |

Energies

Energy Value Units
SCF Done: -933.504854337 Eh
Zero-point correction 0.212466 Eh
Thermal correction to Energy 0.226701 Eh
Thermal correction to Enthalpy 0.227646 Eh
Thermal correction to Gibbs Free Energy 0.170402 Eh
Sum of electronic and zero-point Energies -933.292388 Eh
Sum of electronic and thermal Energies -933.278153 Eh
Sum of electronic and thermal Enthalpies -933.277209 Eh
Sum of electronic and thermal Free Energies -933.334453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0656 4.9126 1.2677 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0867 -82.2139 -82.0595 26.3732 -11.4654 1.2543

JOB |

Energies

Energy Value Units
SCF Done: -933.504854337 Eh

Energy Value Units
HF -933.5048543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0656 4.9126 1.2677 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0866 -82.2138 -82.0595 26.3732 -11.4654 1.2543

JOB |

Energies

Energy Value Units
SCF Done: -933.504854337 Eh

Energy Value Units
HF -933.5048543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0656 4.9126 1.2677 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0866 -82.2138 -82.0595 26.3732 -11.4654 1.2543

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.546411188 Eh

Energy Value Units
HF -933.5464112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0803 4.8118 1.2624 7.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1319 -81.8439 -81.7667 25.9564 -11.2991 1.1734

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