GENERAL INFO

Title: 000186609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112369
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: -469.522368679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5037 0.7301 -0.3676 7.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1825 -47.2513 -54.2097 0.4395 0.5297 -0.4651

JOB |

Energies

Energy Value Units
SCF Done: -469.522389010 Eh
Zero-point correction 0.098619 Eh
Thermal correction to Energy 0.106215 Eh
Thermal correction to Enthalpy 0.107159 Eh
Thermal correction to Gibbs Free Energy 0.066860 Eh
Sum of electronic and zero-point Energies -469.423770 Eh
Sum of electronic and thermal Energies -469.416174 Eh
Sum of electronic and thermal Enthalpies -469.415230 Eh
Sum of electronic and thermal Free Energies -469.455529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5479 -0.0568 0.0048 7.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8994 -47.3518 -54.1864 -1.4711 0.0036 -0.0163

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