GENERAL INFO

Title: 000122136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 5 S 1
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: -1139.21641252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2324 -6.8348 -2.2395 10.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7961 -87.1615 -98.5774 11.4504 1.3677 -14.3940

JOB |

Energies

Energy Value Units
SCF Done: -1139.21637211 Eh
Zero-point correction 0.186036 Eh
Thermal correction to Energy 0.203443 Eh
Thermal correction to Enthalpy 0.204387 Eh
Thermal correction to Gibbs Free Energy 0.138181 Eh
Sum of electronic and zero-point Energies -1139.030336 Eh
Sum of electronic and thermal Energies -1139.012929 Eh
Sum of electronic and thermal Enthalpies -1139.011985 Eh
Sum of electronic and thermal Free Energies -1139.078191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1589 5.8197 1.3261 10.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8901 -83.9705 -96.3239 -7.4589 -1.4970 -13.6789

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