GENERAL INFO

Title: 000085139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54467
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: -697.022943853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.3855 -0.0007 5.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6269 -86.9736 -72.4444 -0.0010 -0.0155 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -697.022943852 Eh
Zero-point correction 0.138246 Eh
Thermal correction to Energy 0.149920 Eh
Thermal correction to Enthalpy 0.150865 Eh
Thermal correction to Gibbs Free Energy 0.099978 Eh
Sum of electronic and zero-point Energies -696.884698 Eh
Sum of electronic and thermal Energies -696.873023 Eh
Sum of electronic and thermal Enthalpies -696.872079 Eh
Sum of electronic and thermal Free Energies -696.922966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.3855 0.0007 5.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6269 -86.6518 -72.4444 -0.0002 0.0155 0.0022

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