GENERAL INFO

Title: 000083939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1138.05698915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1802 -4.9516 2.2022 11.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0711 -93.2919 -98.7198 12.5501 15.0061 3.5336

JOB |

Energies

Energy Value Units
SCF Done: -1138.05698972 Eh
Zero-point correction 0.164027 Eh
Thermal correction to Energy 0.179649 Eh
Thermal correction to Enthalpy 0.180593 Eh
Thermal correction to Gibbs Free Energy 0.118690 Eh
Sum of electronic and zero-point Energies -1137.892962 Eh
Sum of electronic and thermal Energies -1137.877341 Eh
Sum of electronic and thermal Enthalpies -1137.876397 Eh
Sum of electronic and thermal Free Energies -1137.938300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4263 4.8233 -1.0168 11.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0469 -94.7706 -96.0634 -12.9736 -15.2355 3.4728

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