GENERAL INFO

Title: orbencarb_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369368
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.55933940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -3.6447 -2.6055 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3242 -111.2999 -114.8501 -2.5976 9.0591 -3.8302

JOB |

Energies

Energy Value Units
SCF Done: -1455.55933940 Eh
Zero-point correction 0.259735 Eh
Thermal correction to Energy 0.276907 Eh
Thermal correction to Enthalpy 0.277851 Eh
Thermal correction to Gibbs Free Energy 0.211863 Eh
Sum of electronic and zero-point Energies -1455.299604 Eh
Sum of electronic and thermal Energies -1455.282432 Eh
Sum of electronic and thermal Enthalpies -1455.281488 Eh
Sum of electronic and thermal Free Energies -1455.347477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -3.6447 -2.6055 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3242 -111.2999 -114.8501 -2.5976 9.0591 -3.8302

JOB |

Energies

Energy Value Units
SCF Done: -1455.55933940 Eh

Energy Value Units
HF -1455.5593394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -3.6447 -2.6055 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3242 -111.2999 -114.8501 -2.5976 9.0591 -3.8302

JOB |

Energies

Energy Value Units
SCF Done: -1455.55933940 Eh

Energy Value Units
HF -1455.5593394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -3.6447 -2.6055 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3242 -111.2999 -114.8501 -2.5976 9.0591 -3.8302

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61019737 Eh

Energy Value Units
HF -1455.6101974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1350 -3.6220 -2.5934 4.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6691 -111.0758 -114.4429 -2.4823 9.0732 -3.7030

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