GENERAL INFO

Title: 000112826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87882
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: -1255.72369116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0500 0.9393 3.3883 5.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1822 -134.6973 -112.9601 18.7701 -8.0819 0.9270

JOB |

Energies

Energy Value Units
SCF Done: -1255.72363384 Eh
Zero-point correction 0.247877 Eh
Thermal correction to Energy 0.267052 Eh
Thermal correction to Enthalpy 0.267996 Eh
Thermal correction to Gibbs Free Energy 0.197783 Eh
Sum of electronic and zero-point Energies -1255.475756 Eh
Sum of electronic and thermal Energies -1255.456582 Eh
Sum of electronic and thermal Enthalpies -1255.455638 Eh
Sum of electronic and thermal Free Energies -1255.525851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0079 -1.9186 3.0032 5.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9707 -131.6381 -115.5612 16.6928 12.5785 -7.1414

Report data Creative Commons License
This HTML file Creative Commons License