GENERAL INFO

Title: 000261929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O6S
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: -1454.08223006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 2.3934 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5303 -126.7249 -134.5998 23.5651 0.0097 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1454.08221880 Eh
Zero-point correction 0.212541 Eh
Thermal correction to Energy 0.232586 Eh
Thermal correction to Enthalpy 0.233530 Eh
Thermal correction to Gibbs Free Energy 0.158370 Eh
Sum of electronic and zero-point Energies -1453.869678 Eh
Sum of electronic and thermal Energies -1453.849633 Eh
Sum of electronic and thermal Enthalpies -1453.848688 Eh
Sum of electronic and thermal Free Energies -1453.923849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.3935 0.0008 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4369 -135.0400 -124.8196 0.0151 22.5871 0.0055

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