GENERAL INFO

Title: 000080241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50773
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: -1024.80704020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4754 -4.8244 0.7775 12.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7004 -73.2723 -83.3533 8.3283 -5.2596 -0.4334

JOB |

Energies

Energy Value Units
SCF Done: -1024.80699056 Eh
Zero-point correction 0.158647 Eh
Thermal correction to Energy 0.171424 Eh
Thermal correction to Enthalpy 0.172368 Eh
Thermal correction to Gibbs Free Energy 0.118557 Eh
Sum of electronic and zero-point Energies -1024.648344 Eh
Sum of electronic and thermal Energies -1024.635567 Eh
Sum of electronic and thermal Enthalpies -1024.634623 Eh
Sum of electronic and thermal Free Energies -1024.688434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8833 3.7715 -0.3650 12.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0873 -71.1588 -83.4598 -5.8324 3.7853 1.7801

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