GENERAL INFO

Title: 000184698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1235.92733074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8338 -1.8928 -1.9053 5.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0921 -119.9124 -117.2631 3.2165 -14.7692 4.2718

JOB |

Energies

Energy Value Units
SCF Done: -1235.92730703 Eh
Zero-point correction 0.262504 Eh
Thermal correction to Energy 0.282856 Eh
Thermal correction to Enthalpy 0.283800 Eh
Thermal correction to Gibbs Free Energy 0.209287 Eh
Sum of electronic and zero-point Energies -1235.664803 Eh
Sum of electronic and thermal Energies -1235.644451 Eh
Sum of electronic and thermal Enthalpies -1235.643507 Eh
Sum of electronic and thermal Free Energies -1235.718020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6279 -2.9113 0.8288 5.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8629 -115.0024 -120.9200 0.7754 -14.2547 -2.8217

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