GENERAL INFO

Title: 000277702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4S
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: -1099.82110370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8079 -6.0756 -0.5280 6.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3255 -91.6081 -92.0673 13.8695 -0.8944 0.4480

JOB |

Energies

Energy Value Units
SCF Done: -1099.82109589 Eh
Zero-point correction 0.148014 Eh
Thermal correction to Energy 0.161423 Eh
Thermal correction to Enthalpy 0.162367 Eh
Thermal correction to Gibbs Free Energy 0.104635 Eh
Sum of electronic and zero-point Energies -1099.673082 Eh
Sum of electronic and thermal Energies -1099.659673 Eh
Sum of electronic and thermal Enthalpies -1099.658728 Eh
Sum of electronic and thermal Free Energies -1099.716461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0827 5.9638 0.0861 6.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0168 -91.5472 -92.0891 -17.1356 -1.4576 -0.2373

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