GENERAL INFO

Title: vernolate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369210
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -922.135517527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 -0.6616 -1.6859 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8566 -90.9061 -94.4094 5.5512 2.2525 -1.7848

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Energies

Energy Value Units
SCF Done: -922.135517527 Eh
Zero-point correction 0.301726 Eh
Thermal correction to Energy 0.318441 Eh
Thermal correction to Enthalpy 0.319385 Eh
Thermal correction to Gibbs Free Energy 0.256144 Eh
Sum of electronic and zero-point Energies -921.833791 Eh
Sum of electronic and thermal Energies -921.817077 Eh
Sum of electronic and thermal Enthalpies -921.816133 Eh
Sum of electronic and thermal Free Energies -921.879373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 -0.6616 -1.6859 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8566 -90.9061 -94.4094 5.5512 2.2525 -1.7848

JOB |

Energies

Energy Value Units
SCF Done: -922.135517527 Eh

Energy Value Units
HF -922.1355175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 -0.6616 -1.6859 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8566 -90.9061 -94.4094 5.5512 2.2525 -1.7848

JOB |

Energies

Energy Value Units
SCF Done: -922.135517527 Eh

Energy Value Units
HF -922.1355175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 -0.6616 -1.6859 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8566 -90.9061 -94.4094 5.5512 2.2525 -1.7848

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.174611794 Eh

Energy Value Units
HF -922.1746118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0079 -0.6797 -1.6748 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8601 -90.6724 -94.1229 5.5092 2.2638 -1.7625

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