GENERAL INFO

Title: 000247211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1108.85740425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5014 5.0660 0.3048 5.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5840 -118.2164 -108.1876 2.3350 -2.9427 -2.1869

JOB |

Energies

Energy Value Units
SCF Done: -1108.85727644 Eh
Zero-point correction 0.296365 Eh
Thermal correction to Energy 0.313344 Eh
Thermal correction to Enthalpy 0.314289 Eh
Thermal correction to Gibbs Free Energy 0.250494 Eh
Sum of electronic and zero-point Energies -1108.560911 Eh
Sum of electronic and thermal Energies -1108.543932 Eh
Sum of electronic and thermal Enthalpies -1108.542988 Eh
Sum of electronic and thermal Free Energies -1108.606783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4923 3.1231 -4.0057 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6583 -113.1500 -114.4577 -0.9460 -2.9785 5.5417

Report data Creative Commons License
This HTML file Creative Commons License