GENERAL INFO

Title: 000245709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.73183553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 -1.1198 -1.2395 1.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9289 -101.4990 -105.0929 -17.0751 1.3152 -3.6024

JOB |

Energies

Energy Value Units
SCF Done: -1069.73178903 Eh
Zero-point correction 0.271042 Eh
Thermal correction to Energy 0.287074 Eh
Thermal correction to Enthalpy 0.288019 Eh
Thermal correction to Gibbs Free Energy 0.226279 Eh
Sum of electronic and zero-point Energies -1069.460747 Eh
Sum of electronic and thermal Energies -1069.444715 Eh
Sum of electronic and thermal Enthalpies -1069.443770 Eh
Sum of electronic and thermal Free Energies -1069.505510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 1.1722 1.1382 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9583 -106.5735 -103.5963 14.9653 -4.1838 -4.9662

Report data Creative Commons License
This HTML file Creative Commons License