GENERAL INFO

Title: 000281800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO5S
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: -1180.86381180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6959 1.7622 -1.7537 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6517 -112.7284 -102.4564 8.9088 -10.9885 -1.6833

JOB |

Energies

Energy Value Units
SCF Done: -1180.86384919 Eh
Zero-point correction 0.261867 Eh
Thermal correction to Energy 0.279686 Eh
Thermal correction to Enthalpy 0.280630 Eh
Thermal correction to Gibbs Free Energy 0.215263 Eh
Sum of electronic and zero-point Energies -1180.601983 Eh
Sum of electronic and thermal Energies -1180.584163 Eh
Sum of electronic and thermal Enthalpies -1180.583219 Eh
Sum of electronic and thermal Free Energies -1180.648586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1469 -2.0534 -1.0658 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7699 -102.0412 -106.4691 13.8861 4.5108 4.8735

Report data Creative Commons License
This HTML file Creative Commons License