GENERAL INFO

Title: prosulfocarb_CONF154_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369285
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 1.2815 4.5648 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2730 -110.2983 -115.2439 -2.9057 -3.9619 -3.3509

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Energies

Energy Value Units
SCF Done: -1074.59155590 Eh
Zero-point correction 0.326691 Eh
Thermal correction to Energy 0.344833 Eh
Thermal correction to Enthalpy 0.345777 Eh
Thermal correction to Gibbs Free Energy 0.279505 Eh
Sum of electronic and zero-point Energies -1074.264865 Eh
Sum of electronic and thermal Energies -1074.246723 Eh
Sum of electronic and thermal Enthalpies -1074.245779 Eh
Sum of electronic and thermal Free Energies -1074.312051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 1.2815 4.5648 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2730 -110.2983 -115.2439 -2.9058 -3.9619 -3.3509

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155590 Eh

Energy Value Units
HF -1074.5915559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 1.2815 4.5648 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2730 -110.2983 -115.2439 -2.9058 -3.9619 -3.3509

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155590 Eh

Energy Value Units
HF -1074.5915559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 1.2815 4.5648 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2730 -110.2983 -115.2439 -2.9058 -3.9619 -3.3509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.64146750 Eh

Energy Value Units
HF -1074.6414675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1716 1.2264 4.5323 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2217 -110.1460 -114.9697 -2.8473 -4.0446 -3.3354

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