GENERAL INFO

Title: 000289915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4S
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: -1139.09036796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8876 -0.2646 -0.1753 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9680 -100.7023 -96.4541 -5.4228 1.2847 2.7006

JOB |

Energies

Energy Value Units
SCF Done: -1139.09038942 Eh
Zero-point correction 0.176949 Eh
Thermal correction to Energy 0.190581 Eh
Thermal correction to Enthalpy 0.191525 Eh
Thermal correction to Gibbs Free Energy 0.134237 Eh
Sum of electronic and zero-point Energies -1138.913441 Eh
Sum of electronic and thermal Energies -1138.899808 Eh
Sum of electronic and thermal Enthalpies -1138.898864 Eh
Sum of electronic and thermal Free Energies -1138.956152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8952 -0.1021 -0.2113 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0771 -102.2375 -95.4127 -6.5611 -0.4144 1.2261

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