GENERAL INFO

Title: 000030837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 3 S 1
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: -915.182968969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7127 0.7292 7.7756 15.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9893 -78.1010 -85.3895 2.9590 11.4387 2.8471

JOB |

Energies

Energy Value Units
SCF Done: -915.182793741 Eh
Zero-point correction 0.215923 Eh
Thermal correction to Energy 0.229322 Eh
Thermal correction to Enthalpy 0.230266 Eh
Thermal correction to Gibbs Free Energy 0.177032 Eh
Sum of electronic and zero-point Energies -914.966871 Eh
Sum of electronic and thermal Energies -914.953472 Eh
Sum of electronic and thermal Enthalpies -914.952527 Eh
Sum of electronic and thermal Free Energies -915.005762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2311 3.9889 -1.0823 15.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6501 -73.3052 -79.9379 8.0894 -1.2722 -1.6699

Report data Creative Commons License
This HTML file Creative Commons License