GENERAL INFO

Title: 000072371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 4 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: -1196.88808457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4742 -0.4763 -4.2219 4.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3806 -115.2236 -105.0762 -5.8126 12.7703 -4.1930

JOB |

Energies

Energy Value Units
SCF Done: -1196.88806979 Eh
Zero-point correction 0.239469 Eh
Thermal correction to Energy 0.256541 Eh
Thermal correction to Enthalpy 0.257485 Eh
Thermal correction to Gibbs Free Energy 0.193731 Eh
Sum of electronic and zero-point Energies -1196.648601 Eh
Sum of electronic and thermal Energies -1196.631528 Eh
Sum of electronic and thermal Enthalpies -1196.630584 Eh
Sum of electronic and thermal Free Energies -1196.694339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3452 0.3324 4.3083 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9597 -115.0009 -104.3790 6.4170 -11.0376 -4.8560

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