GENERAL INFO

Title: 000080965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1024.84303427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6789 0.7612 1.3580 6.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9269 -71.3806 -90.5429 -2.3935 8.5674 -0.1356

JOB |

Energies

Energy Value Units
SCF Done: -1024.84305794 Eh
Zero-point correction 0.156966 Eh
Thermal correction to Energy 0.170957 Eh
Thermal correction to Enthalpy 0.171901 Eh
Thermal correction to Gibbs Free Energy 0.116230 Eh
Sum of electronic and zero-point Energies -1024.686092 Eh
Sum of electronic and thermal Energies -1024.672101 Eh
Sum of electronic and thermal Enthalpies -1024.671157 Eh
Sum of electronic and thermal Free Energies -1024.726828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7030 -0.3983 1.3919 6.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2540 -71.8283 -90.3571 -2.2078 -7.8899 1.3033

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