GENERAL INFO

Title: 000249764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO4S
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: -1064.16783459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6328 3.2747 -0.6264 8.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3985 -80.8923 -98.0163 -22.2481 6.8293 4.9050

JOB |

Energies

Energy Value Units
SCF Done: -1064.16784495 Eh
Zero-point correction 0.182023 Eh
Thermal correction to Energy 0.197692 Eh
Thermal correction to Enthalpy 0.198636 Eh
Thermal correction to Gibbs Free Energy 0.136940 Eh
Sum of electronic and zero-point Energies -1063.985822 Eh
Sum of electronic and thermal Energies -1063.970153 Eh
Sum of electronic and thermal Enthalpies -1063.969209 Eh
Sum of electronic and thermal Free Energies -1064.030905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9584 2.3776 -0.6189 8.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3567 -76.3563 -97.0869 -18.1134 3.7957 6.3144

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