GENERAL INFO

Title: 000052267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4 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: -1102.15852190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8608 -0.4659 6.0280 7.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7856 -94.9062 -100.8127 -9.9443 9.6026 1.4189

JOB |

Energies

Energy Value Units
SCF Done: -1102.15853454 Eh
Zero-point correction 0.190270 Eh
Thermal correction to Energy 0.206212 Eh
Thermal correction to Enthalpy 0.207157 Eh
Thermal correction to Gibbs Free Energy 0.145302 Eh
Sum of electronic and zero-point Energies -1101.968265 Eh
Sum of electronic and thermal Energies -1101.952322 Eh
Sum of electronic and thermal Enthalpies -1101.951378 Eh
Sum of electronic and thermal Free Energies -1102.013233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8465 0.8371 -5.9967 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4034 -95.9166 -100.4489 9.9603 -7.9396 2.0350

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