GENERAL INFO

Title: carboxin_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424349
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: -1068.74321911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3363 6.5679 -2.4361 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7732 -109.7934 -101.7465 1.8003 3.2770 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321911 Eh
Zero-point correction 0.230364 Eh
Thermal correction to Energy 0.245051 Eh
Thermal correction to Enthalpy 0.245995 Eh
Thermal correction to Gibbs Free Energy 0.186568 Eh
Sum of electronic and zero-point Energies -1068.512856 Eh
Sum of electronic and thermal Energies -1068.498169 Eh
Sum of electronic and thermal Enthalpies -1068.497224 Eh
Sum of electronic and thermal Free Energies -1068.556651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3363 6.5679 -2.4361 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7732 -109.7934 -101.7465 1.8003 3.2770 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321911 Eh

Energy Value Units
HF -1068.7432191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3363 6.5679 -2.4361 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7732 -109.7934 -101.7465 1.8003 3.2770 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -1068.74321911 Eh

Energy Value Units
HF -1068.7432191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3363 6.5679 -2.4361 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7732 -109.7934 -101.7465 1.8003 3.2770 -2.6245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79614224 Eh

Energy Value Units
HF -1068.7961422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3758 6.5787 -2.3713 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2094 -109.3523 -101.4417 1.4538 2.9911 -2.5086

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