GENERAL INFO

Title: prosulfocarb_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369287
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: -1074.60009126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 -0.8345 -2.6046 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1574 -107.4594 -114.8515 2.2186 0.0398 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1074.60009126 Eh
Zero-point correction 0.325995 Eh
Thermal correction to Energy 0.344616 Eh
Thermal correction to Enthalpy 0.345561 Eh
Thermal correction to Gibbs Free Energy 0.276059 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 -1074.324032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 -0.8345 -2.6046 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1574 -107.4594 -114.8515 2.2186 0.0398 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1074.60009126 Eh

Energy Value Units
HF -1074.6000913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 -0.8345 -2.6046 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1574 -107.4594 -114.8515 2.2186 0.0398 -2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1074.60009126 Eh

Energy Value Units
HF -1074.6000913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 -0.8345 -2.6046 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1574 -107.4594 -114.8515 2.2186 0.0398 -2.4775

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.65035939 Eh

Energy Value Units
HF -1074.6503594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7180 -0.8658 -2.5699 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2352 -107.3303 -114.5935 2.1849 -0.0671 -2.4995

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