GENERAL INFO

Title: vernolate_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369206
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

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Energies

Energy Value Units
SCF Done: -922.134696806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 2.9626 -0.1221 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3629 -95.4445 -91.8528 -3.8338 -1.3049 1.8067

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Energies

Energy Value Units
SCF Done: -922.134696806 Eh
Zero-point correction 0.301382 Eh
Thermal correction to Energy 0.318285 Eh
Thermal correction to Enthalpy 0.319229 Eh
Thermal correction to Gibbs Free Energy 0.255022 Eh
Sum of electronic and zero-point Energies -921.833315 Eh
Sum of electronic and thermal Energies -921.816412 Eh
Sum of electronic and thermal Enthalpies -921.815468 Eh
Sum of electronic and thermal Free Energies -921.879675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 2.9626 -0.1221 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3629 -95.4445 -91.8528 -3.8338 -1.3049 1.8067

JOB |

Energies

Energy Value Units
SCF Done: -922.134696806 Eh

Energy Value Units
HF -922.1346968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 2.9626 -0.1221 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3629 -95.4445 -91.8528 -3.8338 -1.3049 1.8067

JOB |

Energies

Energy Value Units
SCF Done: -922.134696806 Eh

Energy Value Units
HF -922.1346968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 2.9626 -0.1221 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3629 -95.4445 -91.8528 -3.8338 -1.3049 1.8067

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -922.173837094 Eh

Energy Value Units
HF -922.1738371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7604 2.9357 -0.1289 3.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3386 -95.1804 -91.5852 -3.8120 -1.2891 1.7947

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