GENERAL INFO

Title: 000013178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5 O 2
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: -580.059908993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1715 -6.0239 0.0024 7.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6101 -67.4478 -62.5946 -5.0986 0.0131 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -580.059925487 Eh
Zero-point correction 0.129182 Eh
Thermal correction to Energy 0.141248 Eh
Thermal correction to Enthalpy 0.142193 Eh
Thermal correction to Gibbs Free Energy 0.089472 Eh
Sum of electronic and zero-point Energies -579.930743 Eh
Sum of electronic and thermal Energies -579.918677 Eh
Sum of electronic and thermal Enthalpies -579.917733 Eh
Sum of electronic and thermal Free Energies -579.970453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5908 -5.7107 0.0004 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1353 -67.5385 -62.5950 -6.2028 0.0100 -0.0005

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