GENERAL INFO

Title: 000007385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -985.596141858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0448 -2.3515 1.2352 4.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3395 -70.9734 -79.5356 10.9240 8.5201 -0.7684

JOB |

Energies

Energy Value Units
SCF Done: -985.596148048 Eh
Zero-point correction 0.128642 Eh
Thermal correction to Energy 0.141121 Eh
Thermal correction to Enthalpy 0.142065 Eh
Thermal correction to Gibbs Free Energy 0.089574 Eh
Sum of electronic and zero-point Energies -985.467507 Eh
Sum of electronic and thermal Energies -985.455027 Eh
Sum of electronic and thermal Enthalpies -985.454083 Eh
Sum of electronic and thermal Free Energies -985.506575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9744 2.3949 1.3726 4.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3330 -71.2320 -80.3619 10.7928 -8.5885 0.8417

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