GENERAL INFO

Title: 000087484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -987.670849107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0760 -7.3416 1.5893 15.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3231 -75.9228 -90.9766 -12.0099 -0.3061 1.0070

JOB |

Energies

Energy Value Units
SCF Done: -987.670871255 Eh
Zero-point correction 0.158362 Eh
Thermal correction to Energy 0.171627 Eh
Thermal correction to Enthalpy 0.172571 Eh
Thermal correction to Gibbs Free Energy 0.116027 Eh
Sum of electronic and zero-point Energies -987.512510 Eh
Sum of electronic and thermal Energies -987.499245 Eh
Sum of electronic and thermal Enthalpies -987.498301 Eh
Sum of electronic and thermal Free Energies -987.554844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4687 6.7190 0.2930 15.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8842 -73.1300 -90.8433 -7.6855 2.1303 -1.2974

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