GENERAL INFO

Title: 000080773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 4 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: -1064.08823168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9809 8.5558 0.4361 9.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8107 -98.4741 -99.0564 10.2620 3.9632 2.8593

JOB |

Energies

Energy Value Units
SCF Done: -1064.08820729 Eh
Zero-point correction 0.184483 Eh
Thermal correction to Energy 0.199848 Eh
Thermal correction to Enthalpy 0.200792 Eh
Thermal correction to Gibbs Free Energy 0.141866 Eh
Sum of electronic and zero-point Energies -1063.903724 Eh
Sum of electronic and thermal Energies -1063.888359 Eh
Sum of electronic and thermal Enthalpies -1063.887415 Eh
Sum of electronic and thermal Free Energies -1063.946342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4413 -8.7965 -0.1510 9.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9006 -94.6605 -99.6975 -6.8759 -2.1587 0.6450

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