GENERAL INFO

Title: 000094096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -1267.22434911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2381 0.5165 1.1316 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3549 -114.1670 -105.7043 -3.5076 -2.0786 9.4884

JOB |

Energies

Energy Value Units
SCF Done: -1267.22436625 Eh
Zero-point correction 0.163262 Eh
Thermal correction to Energy 0.180457 Eh
Thermal correction to Enthalpy 0.181402 Eh
Thermal correction to Gibbs Free Energy 0.116985 Eh
Sum of electronic and zero-point Energies -1267.061104 Eh
Sum of electronic and thermal Energies -1267.043909 Eh
Sum of electronic and thermal Enthalpies -1267.042965 Eh
Sum of electronic and thermal Free Energies -1267.107381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2488 0.3672 1.1401 5.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0912 -114.0200 -106.3044 -2.7074 -1.9429 9.4314

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