GENERAL INFO

Title: carboxin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424353
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: -1068.74352113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4534 -5.1850 2.4189 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9411 -102.5502 -101.6715 -5.7314 -1.4759 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352113 Eh
Zero-point correction 0.229636 Eh
Thermal correction to Energy 0.244516 Eh
Thermal correction to Enthalpy 0.245460 Eh
Thermal correction to Gibbs Free Energy 0.183459 Eh
Sum of electronic and zero-point Energies -1068.513886 Eh
Sum of electronic and thermal Energies -1068.499005 Eh
Sum of electronic and thermal Enthalpies -1068.498061 Eh
Sum of electronic and thermal Free Energies -1068.560062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4534 -5.1850 2.4189 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9411 -102.5502 -101.6715 -5.7314 -1.4759 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352113 Eh

Energy Value Units
HF -1068.7435211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4534 -5.1850 2.4189 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9411 -102.5502 -101.6715 -5.7314 -1.4759 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352113 Eh

Energy Value Units
HF -1068.7435211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4534 -5.1850 2.4189 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9411 -102.5502 -101.6715 -5.7314 -1.4759 -3.0713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79648096 Eh

Energy Value Units
HF -1068.796481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5360 -5.0622 2.4234 6.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9490 -102.4265 -101.3281 -5.3594 -1.3385 -2.9563

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