GENERAL INFO

Title: 000127532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66587
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: -1138.20041194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 0.8550 -1.2197 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6466 -110.3839 -93.9913 -5.8122 0.1357 6.7204

JOB |

Energies

Energy Value Units
SCF Done: -1138.20039379 Eh
Zero-point correction 0.166223 Eh
Thermal correction to Energy 0.182333 Eh
Thermal correction to Enthalpy 0.183277 Eh
Thermal correction to Gibbs Free Energy 0.117314 Eh
Sum of electronic and zero-point Energies -1138.034171 Eh
Sum of electronic and thermal Energies -1138.018061 Eh
Sum of electronic and thermal Enthalpies -1138.017116 Eh
Sum of electronic and thermal Free Energies -1138.083080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 -1.2976 0.7578 1.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2627 -112.9365 -91.5471 4.1425 3.2013 -1.9140

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