GENERAL INFO

Title: 000237362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2S
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: -838.869851641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3899 -4.0907 -0.5017 4.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9477 -71.3180 -74.8478 4.3823 3.5130 0.5622

JOB |

Energies

Energy Value Units
SCF Done: -838.869853558 Eh
Zero-point correction 0.184865 Eh
Thermal correction to Energy 0.198443 Eh
Thermal correction to Enthalpy 0.199387 Eh
Thermal correction to Gibbs Free Energy 0.143314 Eh
Sum of electronic and zero-point Energies -838.684989 Eh
Sum of electronic and thermal Energies -838.671411 Eh
Sum of electronic and thermal Enthalpies -838.670467 Eh
Sum of electronic and thermal Free Energies -838.726539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0164 3.1822 -2.4447 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0788 -73.8098 -74.7471 -0.5150 -4.0696 -0.3264

Report data Creative Commons License
This HTML file Creative Commons License