GENERAL INFO

Title: 000019895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -469.445958588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8100 1.8485 -0.0026 6.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5726 -51.0220 -51.4295 8.5082 0.0066 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -469.445959395 Eh
Zero-point correction 0.098205 Eh
Thermal correction to Energy 0.106252 Eh
Thermal correction to Enthalpy 0.107196 Eh
Thermal correction to Gibbs Free Energy 0.064420 Eh
Sum of electronic and zero-point Energies -469.347754 Eh
Sum of electronic and thermal Energies -469.339708 Eh
Sum of electronic and thermal Enthalpies -469.338764 Eh
Sum of electronic and thermal Free Energies -469.381540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8879 -1.5828 -0.0026 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0777 -51.9192 -51.4296 8.4735 -0.0062 0.0005

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