GENERAL INFO

Title: orbencarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369367
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: -1455.56054742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -0.4127 2.7034 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5467 -111.2310 -107.9041 -10.3232 2.8485 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -1455.56054742 Eh
Zero-point correction 0.259699 Eh
Thermal correction to Energy 0.276780 Eh
Thermal correction to Enthalpy 0.277724 Eh
Thermal correction to Gibbs Free Energy 0.212144 Eh
Sum of electronic and zero-point Energies -1455.300848 Eh
Sum of electronic and thermal Energies -1455.283768 Eh
Sum of electronic and thermal Enthalpies -1455.282824 Eh
Sum of electronic and thermal Free Energies -1455.348404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -0.4127 2.7034 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5467 -111.2310 -107.9041 -10.3232 2.8485 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -1455.56054742 Eh

Energy Value Units
HF -1455.5605474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -0.4127 2.7034 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5468 -111.2310 -107.9041 -10.3232 2.8485 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -1455.56054742 Eh

Energy Value Units
HF -1455.5605474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -0.4127 2.7034 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5468 -111.2310 -107.9041 -10.3232 2.8485 2.8063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61120362 Eh

Energy Value Units
HF -1455.6112036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6588 -0.4556 2.6706 3.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5871 -110.9887 -107.6243 -10.2972 2.9534 2.7747

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