GENERAL INFO

Title: 000081236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4 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: -1061.70058540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8119 1.7673 -1.3610 5.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3440 -90.2586 -91.0504 0.3772 -9.4929 1.5767

JOB |

Energies

Energy Value Units
SCF Done: -1061.70059634 Eh
Zero-point correction 0.139526 Eh
Thermal correction to Energy 0.152957 Eh
Thermal correction to Enthalpy 0.153901 Eh
Thermal correction to Gibbs Free Energy 0.098788 Eh
Sum of electronic and zero-point Energies -1061.561071 Eh
Sum of electronic and thermal Energies -1061.547639 Eh
Sum of electronic and thermal Enthalpies -1061.546695 Eh
Sum of electronic and thermal Free Energies -1061.601809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7790 1.7505 1.4916 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4470 -90.2255 -91.5122 0.4296 -9.0549 -1.6924

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