GENERAL INFO

Title: 000288392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2N4O4S
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: -1146.60470257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7046 0.0046 -0.0058 5.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7501 -98.7128 -93.2112 -0.0046 0.0246 -3.4527

JOB |

Energies

Energy Value Units
SCF Done: -1146.60469918 Eh
Zero-point correction 0.088753 Eh
Thermal correction to Energy 0.100763 Eh
Thermal correction to Enthalpy 0.101707 Eh
Thermal correction to Gibbs Free Energy 0.049236 Eh
Sum of electronic and zero-point Energies -1146.515946 Eh
Sum of electronic and thermal Energies -1146.503936 Eh
Sum of electronic and thermal Enthalpies -1146.502992 Eh
Sum of electronic and thermal Free Energies -1146.555463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7043 -0.0038 0.0064 5.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3420 -99.5838 -92.3409 0.0001 -0.0228 -2.5255

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