GENERAL INFO

Title: 000257751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO5S
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: -1138.02039383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0726 0.5698 0.1394 5.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9368 -79.5195 -96.0755 3.4802 8.1311 0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1138.02042600 Eh
Zero-point correction 0.165053 Eh
Thermal correction to Energy 0.180916 Eh
Thermal correction to Enthalpy 0.181860 Eh
Thermal correction to Gibbs Free Energy 0.120760 Eh
Sum of electronic and zero-point Energies -1137.855373 Eh
Sum of electronic and thermal Energies -1137.839510 Eh
Sum of electronic and thermal Enthalpies -1137.838566 Eh
Sum of electronic and thermal Free Energies -1137.899666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5576 2.2230 0.6005 5.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8019 -79.2726 -94.3251 -4.0056 5.8499 -0.1163

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