GENERAL INFO

Title: 000066668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 6 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: -1459.86580774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0298 0.6335 0.0069 10.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5726 -134.8919 -131.8872 4.1002 -6.4311 -2.4566

JOB |

Energies

Energy Value Units
SCF Done: -1459.86575924 Eh
Zero-point correction 0.237358 Eh
Thermal correction to Energy 0.258438 Eh
Thermal correction to Enthalpy 0.259383 Eh
Thermal correction to Gibbs Free Energy 0.186265 Eh
Sum of electronic and zero-point Energies -1459.628401 Eh
Sum of electronic and thermal Energies -1459.607321 Eh
Sum of electronic and thermal Enthalpies -1459.606377 Eh
Sum of electronic and thermal Free Energies -1459.679494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9906 -0.7617 0.7820 10.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5978 -135.3261 -132.4950 4.2720 8.0215 1.5878

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