GENERAL INFO

Title: 000297234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5O2
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: -580.072165482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 0.5083 -1.9175 2.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2254 -58.4317 -66.2723 9.3878 3.7617 8.8469

JOB |

Energies

Energy Value Units
SCF Done: -580.072133321 Eh
Zero-point correction 0.130941 Eh
Thermal correction to Energy 0.141565 Eh
Thermal correction to Enthalpy 0.142509 Eh
Thermal correction to Gibbs Free Energy 0.092886 Eh
Sum of electronic and zero-point Energies -579.941193 Eh
Sum of electronic and thermal Energies -579.930568 Eh
Sum of electronic and thermal Enthalpies -579.929624 Eh
Sum of electronic and thermal Free Energies -579.979248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2205 0.2812 -1.8803 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7541 -55.0783 -68.3926 8.8785 2.6974 8.2825

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