GENERAL INFO

Title: orbencarb_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369365
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: -1455.55837245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8156 3.7824 -1.5711 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3601 -108.1804 -113.8242 1.6675 2.9566 5.0803

JOB |

Energies

Energy Value Units
SCF Done: -1455.55837245 Eh
Zero-point correction 0.259522 Eh
Thermal correction to Energy 0.276620 Eh
Thermal correction to Enthalpy 0.277564 Eh
Thermal correction to Gibbs Free Energy 0.212121 Eh
Sum of electronic and zero-point Energies -1455.298850 Eh
Sum of electronic and thermal Energies -1455.281753 Eh
Sum of electronic and thermal Enthalpies -1455.280808 Eh
Sum of electronic and thermal Free Energies -1455.346252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8156 3.7824 -1.5711 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3601 -108.1804 -113.8242 1.6675 2.9566 5.0803

JOB |

Energies

Energy Value Units
SCF Done: -1455.55837245 Eh

Energy Value Units
HF -1455.5583724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8156 3.7824 -1.5711 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3601 -108.1804 -113.8242 1.6675 2.9566 5.0803

JOB |

Energies

Energy Value Units
SCF Done: -1455.55837245 Eh

Energy Value Units
HF -1455.5583724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8156 3.7824 -1.5711 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3601 -108.1804 -113.8242 1.6675 2.9566 5.0803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.60935125 Eh

Energy Value Units
HF -1455.6093513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7532 3.7716 -1.6043 6.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5181 -108.0496 -113.3212 1.7066 2.8962 4.9793

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