GENERAL INFO

Title: 000224373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131098
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: -1138.07382422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9356 4.8418 0.9895 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3023 -88.8375 -95.9306 -1.3101 8.9218 1.2028

JOB |

Energies

Energy Value Units
SCF Done: -1138.07383573 Eh
Zero-point correction 0.166708 Eh
Thermal correction to Energy 0.182260 Eh
Thermal correction to Enthalpy 0.183204 Eh
Thermal correction to Gibbs Free Energy 0.122266 Eh
Sum of electronic and zero-point Energies -1137.907127 Eh
Sum of electronic and thermal Energies -1137.891576 Eh
Sum of electronic and thermal Enthalpies -1137.890632 Eh
Sum of electronic and thermal Free Energies -1137.951570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2480 4.7330 0.8453 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0499 -87.9394 -96.3015 -2.5151 8.7662 1.5243

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