GENERAL INFO

Title: 000067140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -988.940341376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4232 -0.0563 -1.2610 8.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7729 -82.0296 -90.5820 0.1876 -8.8080 0.0790

JOB |

Energies

Energy Value Units
SCF Done: -988.940335065 Eh
Zero-point correction 0.180173 Eh
Thermal correction to Energy 0.194592 Eh
Thermal correction to Enthalpy 0.195536 Eh
Thermal correction to Gibbs Free Energy 0.138407 Eh
Sum of electronic and zero-point Energies -988.760162 Eh
Sum of electronic and thermal Energies -988.745743 Eh
Sum of electronic and thermal Enthalpies -988.744799 Eh
Sum of electronic and thermal Free Energies -988.801928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3998 -0.0117 1.4098 8.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1829 -82.0300 -91.0040 -0.0627 8.5853 -0.0215

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