GENERAL INFO

Title: prosulfocarb_CONF264_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369291
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
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: -1074.59958579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 2.7617 1.6774 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6716 -115.4640 -112.2784 -3.4497 -1.3046 -6.7582

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Energies

Energy Value Units
SCF Done: -1074.59958579 Eh
Zero-point correction 0.326068 Eh
Thermal correction to Energy 0.344650 Eh
Thermal correction to Enthalpy 0.345595 Eh
Thermal correction to Gibbs Free Energy 0.276473 Eh
Sum of electronic and zero-point Energies -1074.273518 Eh
Sum of electronic and thermal Energies -1074.254935 Eh
Sum of electronic and thermal Enthalpies -1074.253991 Eh
Sum of electronic and thermal Free Energies -1074.323113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 2.7617 1.6774 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6715 -115.4640 -112.2784 -3.4497 -1.3046 -6.7582

JOB |

Energies

Energy Value Units
SCF Done: -1074.59958579 Eh

Energy Value Units
HF -1074.5995858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 2.7617 1.6774 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6716 -115.4640 -112.2784 -3.4497 -1.3046 -6.7582

JOB |

Energies

Energy Value Units
SCF Done: -1074.59958579 Eh

Energy Value Units
HF -1074.5995858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 2.7617 1.6774 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6716 -115.4640 -112.2784 -3.4497 -1.3046 -6.7582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.64986962 Eh

Energy Value Units
HF -1074.6498696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9842 2.7413 1.6555 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9879 -115.1887 -112.0737 -3.4958 -1.3409 -6.6158

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