GENERAL INFO

Title: 000290012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6S
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: -1278.08206721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3889 3.9924 -2.2735 7.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0066 -112.2832 -124.7103 -22.8634 -2.1506 -6.7681

JOB |

Energies

Energy Value Units
SCF Done: -1278.08196401 Eh
Zero-point correction 0.283025 Eh
Thermal correction to Energy 0.303980 Eh
Thermal correction to Enthalpy 0.304925 Eh
Thermal correction to Gibbs Free Energy 0.230174 Eh
Sum of electronic and zero-point Energies -1277.798939 Eh
Sum of electronic and thermal Energies -1277.777984 Eh
Sum of electronic and thermal Enthalpies -1277.777040 Eh
Sum of electronic and thermal Free Energies -1277.851790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6818 0.4283 1.6568 7.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2579 -94.9671 -126.9051 3.1651 -6.4235 1.4329

Report data Creative Commons License
This HTML file Creative Commons License