GENERAL INFO

Title: 000299233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4S
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: -1061.79304519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4550 -0.0061 -0.3252 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5502 -81.2953 -92.4452 0.1122 7.7151 -0.0550

JOB |

Energies

Energy Value Units
SCF Done: -1061.79304220 Eh
Zero-point correction 0.140490 Eh
Thermal correction to Energy 0.153453 Eh
Thermal correction to Enthalpy 0.154397 Eh
Thermal correction to Gibbs Free Energy 0.097920 Eh
Sum of electronic and zero-point Energies -1061.652552 Eh
Sum of electronic and thermal Energies -1061.639590 Eh
Sum of electronic and thermal Enthalpies -1061.638646 Eh
Sum of electronic and thermal Free Energies -1061.695122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4482 0.0112 -0.4279 5.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5803 -81.2997 -92.7312 0.2339 -7.9253 0.2282

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