GENERAL INFO

Title: 000035563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 6
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: -962.749181451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5789 -2.6265 0.0052 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2365 -111.2390 -97.6948 -0.5740 0.0133 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -962.749177485 Eh
Zero-point correction 0.182790 Eh
Thermal correction to Energy 0.198968 Eh
Thermal correction to Enthalpy 0.199913 Eh
Thermal correction to Gibbs Free Energy 0.138186 Eh
Sum of electronic and zero-point Energies -962.566387 Eh
Sum of electronic and thermal Energies -962.550209 Eh
Sum of electronic and thermal Enthalpies -962.549265 Eh
Sum of electronic and thermal Free Energies -962.610991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5477 2.6567 0.0052 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4196 -111.4631 -97.6948 -0.2935 -0.0156 0.0034

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