GENERAL INFO

Title: 000259737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O6
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: -1187.40116437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3436 -5.8196 0.8265 6.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2365 -124.1787 -148.7568 2.7112 -0.7361 5.2861

JOB |

Energies

Energy Value Units
SCF Done: -1187.40125796 Eh
Zero-point correction 0.238203 Eh
Thermal correction to Energy 0.258427 Eh
Thermal correction to Enthalpy 0.259371 Eh
Thermal correction to Gibbs Free Energy 0.185949 Eh
Sum of electronic and zero-point Energies -1187.163055 Eh
Sum of electronic and thermal Energies -1187.142831 Eh
Sum of electronic and thermal Enthalpies -1187.141887 Eh
Sum of electronic and thermal Free Energies -1187.215309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8434 5.6084 0.7081 6.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8793 -125.2621 -148.7920 6.1002 0.9205 -5.8459

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