GENERAL INFO

Title: 000292163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2S
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: -950.834773313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5015 -4.1563 -0.0002 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5502 -81.1338 -86.2277 -3.2954 -0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -950.834796159 Eh
Zero-point correction 0.163819 Eh
Thermal correction to Energy 0.175929 Eh
Thermal correction to Enthalpy 0.176874 Eh
Thermal correction to Gibbs Free Energy 0.124361 Eh
Sum of electronic and zero-point Energies -950.670977 Eh
Sum of electronic and thermal Energies -950.658867 Eh
Sum of electronic and thermal Enthalpies -950.657922 Eh
Sum of electronic and thermal Free Energies -950.710436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 4.1272 0.0002 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0560 -81.1260 -86.2279 3.3904 0.0008 0.0004

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