GENERAL INFO

Title: carboxin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424352
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: -1068.74163825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 -6.4400 0.6160 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8878 -108.9491 -101.8668 -19.2232 -4.9223 8.0917

JOB |

Energies

Energy Value Units
SCF Done: -1068.74163825 Eh
Zero-point correction 0.229881 Eh
Thermal correction to Energy 0.244527 Eh
Thermal correction to Enthalpy 0.245471 Eh
Thermal correction to Gibbs Free Energy 0.187308 Eh
Sum of electronic and zero-point Energies -1068.511757 Eh
Sum of electronic and thermal Energies -1068.497111 Eh
Sum of electronic and thermal Enthalpies -1068.496167 Eh
Sum of electronic and thermal Free Energies -1068.554331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 -6.4400 0.6160 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8878 -108.9491 -101.8668 -19.2232 -4.9223 8.0917

JOB |

Energies

Energy Value Units
SCF Done: -1068.74163825 Eh

Energy Value Units
HF -1068.7416383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 -6.4400 0.6160 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8878 -108.9491 -101.8668 -19.2232 -4.9223 8.0917

JOB |

Energies

Energy Value Units
SCF Done: -1068.74163825 Eh

Energy Value Units
HF -1068.7416383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 -6.4400 0.6160 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8878 -108.9491 -101.8668 -19.2232 -4.9223 8.0917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79447030 Eh

Energy Value Units
HF -1068.7944703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2234 -6.3877 0.6864 7.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0675 -108.6460 -101.4728 -19.0736 -4.5774 7.7874

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