GENERAL INFO

Title: prosulfocarb_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256662
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

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Energies

Energy Value Units
SCF Done: -1074.60009120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7344 -0.8348 -2.6040 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1550 -107.4589 -114.8533 -2.2200 -0.0408 -2.4792

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Energies

Energy Value Units
SCF Done: -1074.60009120 Eh
Zero-point correction 0.325994 Eh
Thermal correction to Energy 0.344616 Eh
Thermal correction to Enthalpy 0.345560 Eh
Thermal correction to Gibbs Free Energy 0.276056 Eh
Sum of electronic and zero-point Energies -1074.274097 Eh
Sum of electronic and thermal Energies -1074.255475 Eh
Sum of electronic and thermal Enthalpies -1074.254531 Eh
Sum of electronic and thermal Free Energies -1074.324035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7344 -0.8348 -2.6040 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1550 -107.4589 -114.8533 -2.2200 -0.0408 -2.4792

JOB |

Energies

Energy Value Units
SCF Done: -1074.60009120 Eh

Energy Value Units
HF -1074.6000912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7344 -0.8348 -2.6040 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1550 -107.4589 -114.8533 -2.2200 -0.0408 -2.4792

JOB |

Energies

Energy Value Units
SCF Done: -1074.60009120 Eh

Energy Value Units
HF -1074.6000912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7344 -0.8348 -2.6040 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1550 -107.4589 -114.8533 -2.2200 -0.0408 -2.4792

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1074.65035910 Eh

Energy Value Units
HF -1074.6503591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7184 -0.8661 -2.5694 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2330 -107.3298 -114.5953 -2.1861 0.0661 -2.5011

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