GENERAL INFO

Title: 000067022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 8 S 2
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: -2106.21965895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7623 7.3789 2.5973 8.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3022 -181.3732 -183.3859 14.3905 -13.2804 -3.4199

JOB |

Energies

Energy Value Units
SCF Done: -2106.21966269 Eh
Zero-point correction 0.273765 Eh
Thermal correction to Energy 0.300990 Eh
Thermal correction to Enthalpy 0.301934 Eh
Thermal correction to Gibbs Free Energy 0.213645 Eh
Sum of electronic and zero-point Energies -2105.945898 Eh
Sum of electronic and thermal Energies -2105.918673 Eh
Sum of electronic and thermal Enthalpies -2105.917728 Eh
Sum of electronic and thermal Free Energies -2106.006018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0053 -7.6952 2.6649 8.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0455 -176.7868 -183.6819 17.3994 11.9468 4.4881

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