GENERAL INFO

Title: 000292183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5S
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: -1176.16026124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1242 -0.1693 0.1854 1.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2538 -119.8091 -97.4446 -24.9336 2.5568 2.9172

JOB |

Energies

Energy Value Units
SCF Done: -1176.16025824 Eh
Zero-point correction 0.171762 Eh
Thermal correction to Energy 0.187930 Eh
Thermal correction to Enthalpy 0.188874 Eh
Thermal correction to Gibbs Free Energy 0.124576 Eh
Sum of electronic and zero-point Energies -1175.988496 Eh
Sum of electronic and thermal Energies -1175.972328 Eh
Sum of electronic and thermal Enthalpies -1175.971384 Eh
Sum of electronic and thermal Free Energies -1176.035682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 0.1996 -0.2256 1.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3046 -119.0305 -97.0024 25.9416 -2.1025 0.5678

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