GENERAL INFO

Title: 000052932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5 S 1
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: -1255.76709659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2579 -3.0239 -4.2950 7.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0178 -112.3676 -118.9239 15.8314 13.4288 -7.1118

JOB |

Energies

Energy Value Units
SCF Done: -1255.76701634 Eh
Zero-point correction 0.247881 Eh
Thermal correction to Energy 0.268441 Eh
Thermal correction to Enthalpy 0.269385 Eh
Thermal correction to Gibbs Free Energy 0.198006 Eh
Sum of electronic and zero-point Energies -1255.519136 Eh
Sum of electronic and thermal Energies -1255.498575 Eh
Sum of electronic and thermal Enthalpies -1255.497631 Eh
Sum of electronic and thermal Free Energies -1255.569010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3427 2.5085 4.5163 7.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8646 -105.4740 -119.2296 -18.3238 -8.8378 -6.9892

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