GENERAL INFO

Title: 000226086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O4
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: -658.898699558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1927 0.4294 -4.0383 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0851 -77.0037 -66.9829 -3.6415 0.3221 1.2653

JOB |

Energies

Energy Value Units
SCF Done: -658.898692784 Eh
Zero-point correction 0.130299 Eh
Thermal correction to Energy 0.142993 Eh
Thermal correction to Enthalpy 0.143937 Eh
Thermal correction to Gibbs Free Energy 0.089714 Eh
Sum of electronic and zero-point Energies -658.768394 Eh
Sum of electronic and thermal Energies -658.755700 Eh
Sum of electronic and thermal Enthalpies -658.754756 Eh
Sum of electronic and thermal Free Energies -658.808979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1946 0.7462 3.9918 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7955 -77.4891 -67.0480 4.4438 0.0702 -0.5610

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