GENERAL INFO

Title: 000017521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3 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: -1105.61661518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5526 -0.6065 3.0841 5.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3638 -97.5407 -105.9604 15.7360 17.2786 -1.4892

JOB |

Energies

Energy Value Units
SCF Done: -1105.61662334 Eh
Zero-point correction 0.241326 Eh
Thermal correction to Energy 0.259891 Eh
Thermal correction to Enthalpy 0.260836 Eh
Thermal correction to Gibbs Free Energy 0.193502 Eh
Sum of electronic and zero-point Energies -1105.375297 Eh
Sum of electronic and thermal Energies -1105.356732 Eh
Sum of electronic and thermal Enthalpies -1105.355788 Eh
Sum of electronic and thermal Free Energies -1105.423121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5535 -0.4541 3.1086 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8608 -96.7743 -105.7458 17.9333 15.4933 -2.0172

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