GENERAL INFO

Title: 000142654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 8
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: -1182.84415158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2891 2.3674 3.4455 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3468 -133.3314 -121.7164 -3.2148 8.2024 -2.2207

JOB |

Energies

Energy Value Units
SCF Done: -1182.84413500 Eh
Zero-point correction 0.172521 Eh
Thermal correction to Energy 0.191845 Eh
Thermal correction to Enthalpy 0.192789 Eh
Thermal correction to Gibbs Free Energy 0.122961 Eh
Sum of electronic and zero-point Energies -1182.671614 Eh
Sum of electronic and thermal Energies -1182.652290 Eh
Sum of electronic and thermal Enthalpies -1182.651346 Eh
Sum of electronic and thermal Free Energies -1182.721174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1632 2.6783 -3.2959 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3638 -133.3264 -121.6990 2.4608 8.4632 1.7475

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