GENERAL INFO

Title: 000113639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 5 O 4
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: -807.598919042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4992 1.0691 -2.2453 7.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1376 -85.1948 -86.8458 -7.5084 -0.3954 -7.5824

JOB |

Energies

Energy Value Units
SCF Done: -807.598921072 Eh
Zero-point correction 0.172309 Eh
Thermal correction to Energy 0.186229 Eh
Thermal correction to Enthalpy 0.187174 Eh
Thermal correction to Gibbs Free Energy 0.128014 Eh
Sum of electronic and zero-point Energies -807.426612 Eh
Sum of electronic and thermal Energies -807.412692 Eh
Sum of electronic and thermal Enthalpies -807.411747 Eh
Sum of electronic and thermal Free Energies -807.470907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4638 -1.0506 2.3673 7.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0407 -93.1854 -78.8902 3.6612 5.5287 2.0363

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