GENERAL INFO

Title: octhilinone_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380934
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19NOS
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: -959.002259722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.1738 -6.0188 6.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -82.7448 -106.9128 1.8231 11.3454 5.2350

JOB |

Energies

Energy Value Units
SCF Done: -959.002259722 Eh
Zero-point correction 0.285897 Eh
Thermal correction to Energy 0.301558 Eh
Thermal correction to Enthalpy 0.302502 Eh
Thermal correction to Gibbs Free Energy 0.240028 Eh
Sum of electronic and zero-point Energies -958.716363 Eh
Sum of electronic and thermal Energies -958.700702 Eh
Sum of electronic and thermal Enthalpies -958.699758 Eh
Sum of electronic and thermal Free Energies -958.762232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.1738 -6.0188 6.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -82.7448 -106.9128 1.8231 11.3454 5.2350

JOB |

Energies

Energy Value Units
SCF Done: -959.002259722 Eh

Energy Value Units
HF -959.0022597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.1738 -6.0188 6.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -82.7448 -106.9128 1.8231 11.3454 5.2350

JOB |

Energies

Energy Value Units
SCF Done: -959.002259722 Eh

Energy Value Units
HF -959.0022597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.1738 -6.0188 6.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -82.7448 -106.9128 1.8231 11.3454 5.2350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -959.048148994 Eh

Energy Value Units
HF -959.048149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7639 0.1973 -5.8893 5.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8109 -82.6833 -106.6085 1.8707 11.0514 5.0998

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