GENERAL INFO

Title: carboxin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249520
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: -1068.74202673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 -6.3157 0.6535 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8931 -109.1002 -102.0148 19.0279 5.0950 7.8119

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Energies

Energy Value Units
SCF Done: -1068.74202673 Eh
Zero-point correction 0.229923 Eh
Thermal correction to Energy 0.244550 Eh
Thermal correction to Enthalpy 0.245494 Eh
Thermal correction to Gibbs Free Energy 0.187200 Eh
Sum of electronic and zero-point Energies -1068.512104 Eh
Sum of electronic and thermal Energies -1068.497477 Eh
Sum of electronic and thermal Enthalpies -1068.496532 Eh
Sum of electronic and thermal Free Energies -1068.554827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 -6.3157 0.6535 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8932 -109.1002 -102.0148 19.0279 5.0950 7.8119

JOB |

Energies

Energy Value Units
SCF Done: -1068.74202673 Eh

Energy Value Units
HF -1068.7420267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 -6.3157 0.6535 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8931 -109.1002 -102.0148 19.0279 5.0950 7.8119

JOB |

Energies

Energy Value Units
SCF Done: -1068.74202673 Eh

Energy Value Units
HF -1068.7420267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 -6.3157 0.6535 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8931 -109.1002 -102.0148 19.0279 5.0950 7.8119

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1068.79477658 Eh

Energy Value Units
HF -1068.7947766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0699 -6.2576 0.7235 7.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0280 -108.8068 -101.6424 18.8928 4.7503 7.4843

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