GENERAL INFO

Title: 000089847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1062.90192043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8654 -1.6265 -2.9188 4.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7737 -89.9149 -91.0570 9.3670 -15.9963 0.6771

JOB |

Energies

Energy Value Units
SCF Done: -1062.90192911 Eh
Zero-point correction 0.162026 Eh
Thermal correction to Energy 0.176970 Eh
Thermal correction to Enthalpy 0.177914 Eh
Thermal correction to Gibbs Free Energy 0.118709 Eh
Sum of electronic and zero-point Energies -1062.739903 Eh
Sum of electronic and thermal Energies -1062.724959 Eh
Sum of electronic and thermal Enthalpies -1062.724015 Eh
Sum of electronic and thermal Free Energies -1062.783220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8289 -1.6084 2.9639 4.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5440 -90.2078 -91.7920 -9.5633 -15.1730 -0.8197

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