GENERAL INFO

Title: 000278257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4S
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: -1178.26985956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8156 2.3905 0.6775 4.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8064 -104.2906 -117.2283 4.9428 -18.1471 -2.5923

JOB |

Energies

Energy Value Units
SCF Done: -1178.26980149 Eh
Zero-point correction 0.200974 Eh
Thermal correction to Energy 0.218021 Eh
Thermal correction to Enthalpy 0.218965 Eh
Thermal correction to Gibbs Free Energy 0.154718 Eh
Sum of electronic and zero-point Energies -1178.068827 Eh
Sum of electronic and thermal Energies -1178.051781 Eh
Sum of electronic and thermal Enthalpies -1178.050837 Eh
Sum of electronic and thermal Free Energies -1178.115083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8058 -1.6496 -1.8779 4.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7584 -105.4612 -114.0950 -16.5942 12.2633 3.6292

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