GENERAL INFO

Title: 000006664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1059.44479592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7154 0.8264 -0.8510 7.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7425 -89.8122 -86.4557 -9.6608 -2.0947 3.2026

JOB |

Energies

Energy Value Units
SCF Done: -1059.44481670 Eh
Zero-point correction 0.110055 Eh
Thermal correction to Energy 0.122186 Eh
Thermal correction to Enthalpy 0.123130 Eh
Thermal correction to Gibbs Free Energy 0.071448 Eh
Sum of electronic and zero-point Energies -1059.334761 Eh
Sum of electronic and thermal Energies -1059.322631 Eh
Sum of electronic and thermal Enthalpies -1059.321686 Eh
Sum of electronic and thermal Free Energies -1059.373369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9591 -3.2902 1.2966 7.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1056 -82.5685 -87.1625 11.1878 0.2440 3.4110

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