GENERAL INFO

Title: 000252844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5S
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: -1201.90422786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6713 -5.0129 -3.4946 6.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8078 -118.8022 -111.4307 -11.9033 -0.3909 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1201.90420758 Eh
Zero-point correction 0.258408 Eh
Thermal correction to Energy 0.276635 Eh
Thermal correction to Enthalpy 0.277579 Eh
Thermal correction to Gibbs Free Energy 0.209772 Eh
Sum of electronic and zero-point Energies -1201.645800 Eh
Sum of electronic and thermal Energies -1201.627573 Eh
Sum of electronic and thermal Enthalpies -1201.626629 Eh
Sum of electronic and thermal Free Energies -1201.694436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5736 2.3713 -2.7918 6.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4620 -98.6696 -112.2980 -8.2456 -1.5401 0.2170

Report data Creative Commons License
This HTML file Creative Commons License