GENERAL INFO

Title: 000084557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 5 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: -1097.52232412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 1.1385 -0.0065 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5943 -78.4168 -91.9433 -10.6280 0.0395 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1097.52230734 Eh
Zero-point correction 0.116437 Eh
Thermal correction to Energy 0.128038 Eh
Thermal correction to Enthalpy 0.128982 Eh
Thermal correction to Gibbs Free Energy 0.078356 Eh
Sum of electronic and zero-point Energies -1097.405871 Eh
Sum of electronic and thermal Energies -1097.394269 Eh
Sum of electronic and thermal Enthalpies -1097.393325 Eh
Sum of electronic and thermal Free Energies -1097.443952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 -1.1200 -0.0065 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6760 -78.9930 -91.9430 -11.2906 -0.0379 0.0109

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