GENERAL INFO

Title: 000066795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1098.70912673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 4.6574 1.5209 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2276 -89.3292 -89.9124 -11.6119 8.5353 -2.5526

JOB |

Energies

Energy Value Units
SCF Done: -1098.70914815 Eh
Zero-point correction 0.136859 Eh
Thermal correction to Energy 0.151034 Eh
Thermal correction to Enthalpy 0.151978 Eh
Thermal correction to Gibbs Free Energy 0.094070 Eh
Sum of electronic and zero-point Energies -1098.572290 Eh
Sum of electronic and thermal Energies -1098.558114 Eh
Sum of electronic and thermal Enthalpies -1098.557170 Eh
Sum of electronic and thermal Free Energies -1098.615078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 4.6032 1.5412 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1660 -89.9314 -90.2981 -13.1422 8.5099 -1.8308

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