GENERAL INFO

Title: benfuresate_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16O4S
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: -1166.22911857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2680 7.6920 1.8337 10.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7958 -100.5885 -113.0611 5.8618 4.9679 5.4983

JOB |

Energies

Energy Value Units
SCF Done: -1166.22911857 Eh
Zero-point correction 0.265505 Eh
Thermal correction to Energy 0.282087 Eh
Thermal correction to Enthalpy 0.283031 Eh
Thermal correction to Gibbs Free Energy 0.221569 Eh
Sum of electronic and zero-point Energies -1165.963613 Eh
Sum of electronic and thermal Energies -1165.947032 Eh
Sum of electronic and thermal Enthalpies -1165.946088 Eh
Sum of electronic and thermal Free Energies -1166.007550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2680 7.6920 1.8337 10.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7958 -100.5885 -113.0611 5.8618 4.9679 5.4983

JOB |

Energies

Energy Value Units
SCF Done: -1166.22911857 Eh

Energy Value Units
HF -1166.2291186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2680 7.6920 1.8337 10.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7958 -100.5885 -113.0611 5.8618 4.9679 5.4983

JOB |

Energies

Energy Value Units
SCF Done: -1166.22911857 Eh

Energy Value Units
HF -1166.2291186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2680 7.6920 1.8337 10.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7958 -100.5885 -113.0611 5.8618 4.9679 5.4983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1166.33370388 Eh

Energy Value Units
HF -1166.3337039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1280 7.4060 1.6142 9.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5334 -100.4010 -112.0738 5.7170 4.2857 5.2816

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