GENERAL INFO

Title: 000235551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4S
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: -1216.35003144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8470 2.1901 -1.4466 3.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0692 -97.9431 -117.6143 11.6334 10.3765 -2.0027

JOB |

Energies

Energy Value Units
SCF Done: -1216.35001923 Eh
Zero-point correction 0.207835 Eh
Thermal correction to Energy 0.224615 Eh
Thermal correction to Enthalpy 0.225559 Eh
Thermal correction to Gibbs Free Energy 0.161968 Eh
Sum of electronic and zero-point Energies -1216.142184 Eh
Sum of electronic and thermal Energies -1216.125404 Eh
Sum of electronic and thermal Enthalpies -1216.124460 Eh
Sum of electronic and thermal Free Energies -1216.188052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8619 -2.1913 1.4147 3.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8047 -98.4115 -118.0972 -12.3454 -10.6762 -1.5838

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