GENERAL INFO

Title: 000083260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1024.83759976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0846 4.2359 1.0019 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3404 -77.7436 -89.0199 0.1146 6.6260 -4.5392

JOB |

Energies

Energy Value Units
SCF Done: -1024.83761810 Eh
Zero-point correction 0.156469 Eh
Thermal correction to Energy 0.170365 Eh
Thermal correction to Enthalpy 0.171309 Eh
Thermal correction to Gibbs Free Energy 0.116094 Eh
Sum of electronic and zero-point Energies -1024.681149 Eh
Sum of electronic and thermal Energies -1024.667253 Eh
Sum of electronic and thermal Enthalpies -1024.666309 Eh
Sum of electronic and thermal Free Energies -1024.721524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2207 3.9932 1.3670 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6540 -76.6332 -89.9516 -1.1732 6.4704 -3.5388

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