GENERAL INFO

Title: 000069228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 6 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: -1134.61061441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 2.7812 1.5303 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8690 -92.2333 -89.2433 -4.3835 9.1566 -2.6021

JOB |

Energies

Energy Value Units
SCF Done: -1134.61061799 Eh
Zero-point correction 0.113331 Eh
Thermal correction to Energy 0.126644 Eh
Thermal correction to Enthalpy 0.127588 Eh
Thermal correction to Gibbs Free Energy 0.072574 Eh
Sum of electronic and zero-point Energies -1134.497287 Eh
Sum of electronic and thermal Energies -1134.483974 Eh
Sum of electronic and thermal Enthalpies -1134.483030 Eh
Sum of electronic and thermal Free Energies -1134.538044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 2.8130 1.4602 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1575 -92.3783 -89.4438 -5.0201 9.2075 -2.0277

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