GENERAL INFO

Title: 000266808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4S
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: -1180.65579428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 3.3167 1.9988 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7344 -119.8589 -109.6776 16.5805 2.0895 -8.1030

JOB |

Energies

Energy Value Units
SCF Done: -1180.65577521 Eh
Zero-point correction 0.245559 Eh
Thermal correction to Energy 0.264756 Eh
Thermal correction to Enthalpy 0.265700 Eh
Thermal correction to Gibbs Free Energy 0.192959 Eh
Sum of electronic and zero-point Energies -1180.410216 Eh
Sum of electronic and thermal Energies -1180.391019 Eh
Sum of electronic and thermal Enthalpies -1180.390075 Eh
Sum of electronic and thermal Free Energies -1180.462816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3939 -3.8362 -1.0041 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9543 -122.7331 -106.0540 -18.2279 1.9820 -3.3775

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