GENERAL INFO

Title: 000066131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39621
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: -469.582982877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 -3.3751 -0.0001 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8325 -26.1968 -54.3220 -3.8691 0.0004 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -469.582958893 Eh
Zero-point correction 0.099989 Eh
Thermal correction to Energy 0.107817 Eh
Thermal correction to Enthalpy 0.108762 Eh
Thermal correction to Gibbs Free Energy 0.067908 Eh
Sum of electronic and zero-point Energies -469.482969 Eh
Sum of electronic and thermal Energies -469.475142 Eh
Sum of electronic and thermal Enthalpies -469.474197 Eh
Sum of electronic and thermal Free Energies -469.515051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6451 -2.5447 0.0001 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2962 -66.9716 -54.3213 11.4433 -0.0026 -0.0009

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