GENERAL INFO

Title: 000235685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7N5O9S2
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: -2320.33254214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0713 5.0647 -1.2423 9.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8483 -215.7682 -191.6354 -5.0041 13.2027 10.8662

JOB |

Energies

Energy Value Units
SCF Done: -2320.33253411 Eh
Zero-point correction 0.220418 Eh
Thermal correction to Energy 0.247659 Eh
Thermal correction to Enthalpy 0.248603 Eh
Thermal correction to Gibbs Free Energy 0.156594 Eh
Sum of electronic and zero-point Energies -2320.112116 Eh
Sum of electronic and thermal Energies -2320.084876 Eh
Sum of electronic and thermal Enthalpies -2320.083931 Eh
Sum of electronic and thermal Free Energies -2320.175940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8185 -7.6091 -0.7607 9.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7415 -215.2590 -200.6396 4.4561 -18.9012 6.1174

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