GENERAL INFO

Title: 000108836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85725
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: -1062.90151473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4004 3.1093 2.8770 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7714 -89.3832 -91.2583 -2.3845 13.3916 -4.7223

JOB |

Energies

Energy Value Units
SCF Done: -1062.90151700 Eh
Zero-point correction 0.161863 Eh
Thermal correction to Energy 0.176863 Eh
Thermal correction to Enthalpy 0.177808 Eh
Thermal correction to Gibbs Free Energy 0.118408 Eh
Sum of electronic and zero-point Energies -1062.739654 Eh
Sum of electronic and thermal Energies -1062.724654 Eh
Sum of electronic and thermal Enthalpies -1062.723709 Eh
Sum of electronic and thermal Free Energies -1062.783109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4871 2.8343 3.0515 5.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3013 -88.4210 -92.1265 -3.9324 12.9943 -4.2574

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