GENERAL INFO

Title: 000256956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3S
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: -1030.79779029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 -1.8923 -0.7462 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1257 -81.0515 -96.4409 6.4565 10.0945 -3.2286

JOB |

Energies

Energy Value Units
SCF Done: -1030.79791037 Eh
Zero-point correction 0.255139 Eh
Thermal correction to Energy 0.272481 Eh
Thermal correction to Enthalpy 0.273426 Eh
Thermal correction to Gibbs Free Energy 0.208216 Eh
Sum of electronic and zero-point Energies -1030.542772 Eh
Sum of electronic and thermal Energies -1030.525429 Eh
Sum of electronic and thermal Enthalpies -1030.524485 Eh
Sum of electronic and thermal Free Energies -1030.589695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4766 -1.5227 -0.0424 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7837 -82.5840 -92.1097 3.9814 9.3785 3.1023

Report data Creative Commons License
This HTML file Creative Commons License