GENERAL INFO

Title: 000092465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 8 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: -1322.96544040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 2.2938 -1.4410 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3204 -107.6302 -103.6550 0.1245 -9.6826 -0.6302

JOB |

Energies

Energy Value Units
SCF Done: -1322.96541066 Eh
Zero-point correction 0.126280 Eh
Thermal correction to Energy 0.142703 Eh
Thermal correction to Enthalpy 0.143647 Eh
Thermal correction to Gibbs Free Energy 0.080222 Eh
Sum of electronic and zero-point Energies -1322.839131 Eh
Sum of electronic and thermal Energies -1322.822708 Eh
Sum of electronic and thermal Enthalpies -1322.821764 Eh
Sum of electronic and thermal Free Energies -1322.885189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4289 2.2519 1.4745 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7271 -107.8307 -104.3121 0.1695 -9.9816 0.2331

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