GENERAL INFO

Title: 000289592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2S
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: -1028.13379477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0383 -1.9385 2.6571 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3399 -101.2348 -90.1429 -14.5438 10.0885 -0.5246

JOB |

Energies

Energy Value Units
SCF Done: -1028.13377245 Eh
Zero-point correction 0.199533 Eh
Thermal correction to Energy 0.212236 Eh
Thermal correction to Enthalpy 0.213181 Eh
Thermal correction to Gibbs Free Energy 0.158971 Eh
Sum of electronic and zero-point Energies -1027.934240 Eh
Sum of electronic and thermal Energies -1027.921536 Eh
Sum of electronic and thermal Enthalpies -1027.920592 Eh
Sum of electronic and thermal Free Energies -1027.974802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0129 -2.4922 2.1578 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4467 -102.0645 -90.2792 -15.7490 6.5249 -2.8489

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