GENERAL INFO

Title: 000132494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 7 O 10 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: -2663.22768304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2228 -9.5868 -3.1748 11.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3548 -241.8874 -238.6433 10.3653 42.5529 -4.2392

JOB |

Energies

Energy Value Units
SCF Done: -2663.22777132 Eh
Zero-point correction 0.369264 Eh
Thermal correction to Energy 0.404720 Eh
Thermal correction to Enthalpy 0.405664 Eh
Thermal correction to Gibbs Free Energy 0.302924 Eh
Sum of electronic and zero-point Energies -2662.858507 Eh
Sum of electronic and thermal Energies -2662.823051 Eh
Sum of electronic and thermal Enthalpies -2662.822107 Eh
Sum of electronic and thermal Free Energies -2662.924847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4023 2.3377 3.9471 11.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9746 -215.1194 -243.3649 27.7795 -10.7621 18.6544

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