GENERAL INFO

Title: 000194588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1062.88782914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1321 -1.8708 -6.5022 9.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1830 -97.6918 -87.8411 -5.9407 -12.6997 -0.4484

JOB |

Energies

Energy Value Units
SCF Done: -1062.88779108 Eh
Zero-point correction 0.161152 Eh
Thermal correction to Energy 0.175817 Eh
Thermal correction to Enthalpy 0.176762 Eh
Thermal correction to Gibbs Free Energy 0.118038 Eh
Sum of electronic and zero-point Energies -1062.726639 Eh
Sum of electronic and thermal Energies -1062.711974 Eh
Sum of electronic and thermal Enthalpies -1062.711030 Eh
Sum of electronic and thermal Free Energies -1062.769753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1989 6.7045 0.0555 9.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6867 -84.4032 -96.7067 -9.4730 -0.1514 -0.0533

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