GENERAL INFO

Title: 000089851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -697.045426687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2909 -4.8971 -3.2340 7.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5537 -73.0957 -76.6948 -8.6934 -3.8714 2.6463

JOB |

Energies

Energy Value Units
SCF Done: -697.045395588 Eh
Zero-point correction 0.139332 Eh
Thermal correction to Energy 0.151627 Eh
Thermal correction to Enthalpy 0.152571 Eh
Thermal correction to Gibbs Free Energy 0.098470 Eh
Sum of electronic and zero-point Energies -696.906063 Eh
Sum of electronic and thermal Energies -696.893769 Eh
Sum of electronic and thermal Enthalpies -696.892824 Eh
Sum of electronic and thermal Free Energies -696.946925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8842 -5.6906 -2.3208 7.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4558 -73.8931 -77.0939 -9.5390 -3.3528 2.2127

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