GENERAL INFO

Title: carboxin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424350
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: -1068.74352024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4438 -5.1783 2.4425 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -102.5700 -101.6677 -5.7365 -1.4900 -3.0391

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352024 Eh
Zero-point correction 0.229628 Eh
Thermal correction to Energy 0.243569 Eh
Thermal correction to Enthalpy 0.244513 Eh
Thermal correction to Gibbs Free Energy 0.187550 Eh
Sum of electronic and zero-point Energies -1068.513893 Eh
Sum of electronic and thermal Energies -1068.499951 Eh
Sum of electronic and thermal Enthalpies -1068.499007 Eh
Sum of electronic and thermal Free Energies -1068.555971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4438 -5.1783 2.4425 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -102.5700 -101.6677 -5.7365 -1.4900 -3.0391

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352024 Eh

Energy Value Units
HF -1068.7435202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4438 -5.1783 2.4425 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -102.5700 -101.6677 -5.7365 -1.4900 -3.0391

JOB |

Energies

Energy Value Units
SCF Done: -1068.74352024 Eh

Energy Value Units
HF -1068.7435202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4438 -5.1783 2.4425 6.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -102.5700 -101.6677 -5.7365 -1.4900 -3.0391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1068.79648099 Eh

Energy Value Units
HF -1068.796481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5261 -5.0555 2.4469 6.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9649 -102.4436 -101.3250 -5.3647 -1.3518 -2.9242

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