GENERAL INFO

Title: carboxin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13NO2S
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: -1068.74321554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 6.5828 -2.4231 7.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7980 -109.9426 -101.5303 -1.8100 -3.2858 -2.6855

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321554 Eh
Zero-point correction 0.230364 Eh
Thermal correction to Energy 0.245040 Eh
Thermal correction to Enthalpy 0.245984 Eh
Thermal correction to Gibbs Free Energy 0.186695 Eh
Sum of electronic and zero-point Energies -1068.512852 Eh
Sum of electronic and thermal Energies -1068.498176 Eh
Sum of electronic and thermal Enthalpies -1068.497232 Eh
Sum of electronic and thermal Free Energies -1068.556521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 6.5828 -2.4231 7.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7980 -109.9426 -101.5303 -1.8100 -3.2858 -2.6855

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321554 Eh

Energy Value Units
HF -1068.7432155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 6.5828 -2.4231 7.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7981 -109.9426 -101.5303 -1.8100 -3.2858 -2.6855

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321554 Eh

Energy Value Units
HF -1068.7432155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3441 6.5828 -2.4231 7.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7981 -109.9426 -101.5303 -1.8100 -3.2858 -2.6855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79613379 Eh

Energy Value Units
HF -1068.7961338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3844 6.5931 -2.3578 7.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2327 -109.4971 -101.2317 -1.4623 -2.9994 -2.5688

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