GENERAL INFO

Title: 000298344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO5S
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: -1098.76426092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6190 -2.7723 0.7071 9.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0510 -82.3955 -94.6317 -0.8471 4.3448 -4.6844

JOB |

Energies

Energy Value Units
SCF Done: -1098.76421783 Eh
Zero-point correction 0.137941 Eh
Thermal correction to Energy 0.151626 Eh
Thermal correction to Enthalpy 0.152571 Eh
Thermal correction to Gibbs Free Energy 0.096351 Eh
Sum of electronic and zero-point Energies -1098.626277 Eh
Sum of electronic and thermal Energies -1098.612591 Eh
Sum of electronic and thermal Enthalpies -1098.611647 Eh
Sum of electronic and thermal Free Energies -1098.667867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7989 -2.2246 0.3174 9.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8907 -80.8259 -95.9801 -0.3402 3.6928 1.1775

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