GENERAL INFO

Title: 000124343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90846
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: -469.575420127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9515 -7.8495 -0.0181 8.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0438 -44.3942 -54.2859 -0.0900 0.0073 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -469.575424638 Eh
Zero-point correction 0.099876 Eh
Thermal correction to Energy 0.107604 Eh
Thermal correction to Enthalpy 0.108549 Eh
Thermal correction to Gibbs Free Energy 0.067566 Eh
Sum of electronic and zero-point Energies -469.475549 Eh
Sum of electronic and thermal Energies -469.467820 Eh
Sum of electronic and thermal Enthalpies -469.466876 Eh
Sum of electronic and thermal Free Energies -469.507859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7079 -7.9369 0.0137 8.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4198 -44.8490 -54.2857 0.9708 0.0115 0.0205

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