GENERAL INFO

Title: 000292061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO6S
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: -1330.92945590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4392 6.3989 -2.5366 8.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5206 -118.3678 -126.0010 1.3223 1.0105 0.4302

JOB |

Energies

Energy Value Units
SCF Done: -1330.92942192 Eh
Zero-point correction 0.253402 Eh
Thermal correction to Energy 0.274427 Eh
Thermal correction to Enthalpy 0.275371 Eh
Thermal correction to Gibbs Free Energy 0.201465 Eh
Sum of electronic and zero-point Energies -1330.676020 Eh
Sum of electronic and thermal Energies -1330.654995 Eh
Sum of electronic and thermal Enthalpies -1330.654051 Eh
Sum of electronic and thermal Free Energies -1330.727957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5808 6.6471 1.2764 8.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6449 -118.5389 -125.3528 -3.2761 1.4839 -1.4916

Report data Creative Commons License
This HTML file Creative Commons License