GENERAL INFO

Title: 000184292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1211.92252536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 3.0587 -5.4351 6.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7855 -109.3959 -100.1039 -2.2477 -10.6684 -3.3904

JOB |

Energies

Energy Value Units
SCF Done: -1211.92251823 Eh
Zero-point correction 0.146682 Eh
Thermal correction to Energy 0.162688 Eh
Thermal correction to Enthalpy 0.163632 Eh
Thermal correction to Gibbs Free Energy 0.101648 Eh
Sum of electronic and zero-point Energies -1211.775836 Eh
Sum of electronic and thermal Energies -1211.759830 Eh
Sum of electronic and thermal Enthalpies -1211.758886 Eh
Sum of electronic and thermal Free Energies -1211.820871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2004 -2.5776 5.6766 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7335 -110.0773 -99.8873 3.7767 8.8864 -2.5441

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