GENERAL INFO

Title: carboxin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249523
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: -1068.74166651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -5.9242 1.7172 6.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3895 -102.5830 -101.5836 13.5105 -4.5761 3.0534

JOB |

Energies

Energy Value Units
SCF Done: -1068.74166651 Eh
Zero-point correction 0.229626 Eh
Thermal correction to Energy 0.244400 Eh
Thermal correction to Enthalpy 0.245344 Eh
Thermal correction to Gibbs Free Energy 0.186520 Eh
Sum of electronic and zero-point Energies -1068.512040 Eh
Sum of electronic and thermal Energies -1068.497267 Eh
Sum of electronic and thermal Enthalpies -1068.496322 Eh
Sum of electronic and thermal Free Energies -1068.555146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -5.9242 1.7172 6.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3895 -102.5830 -101.5836 13.5105 -4.5761 3.0534

JOB |

Energies

Energy Value Units
SCF Done: -1068.74166651 Eh

Energy Value Units
HF -1068.7416665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -5.9242 1.7172 6.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3895 -102.5830 -101.5836 13.5105 -4.5761 3.0534

JOB |

Energies

Energy Value Units
SCF Done: -1068.74166651 Eh

Energy Value Units
HF -1068.7416665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -5.9242 1.7172 6.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3895 -102.5830 -101.5836 13.5105 -4.5761 3.0534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79455119 Eh

Energy Value Units
HF -1068.7945512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 -5.8452 1.7647 6.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0552 -102.5217 -101.3122 13.4828 -4.6730 2.9797

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