GENERAL INFO

Title: 000033520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -507.497948071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8139 3.3605 0.5931 6.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1095 -51.3141 -59.3933 3.6215 2.2129 -0.7932

JOB |

Energies

Energy Value Units
SCF Done: -507.497956888 Eh
Zero-point correction 0.103970 Eh
Thermal correction to Energy 0.112315 Eh
Thermal correction to Enthalpy 0.113259 Eh
Thermal correction to Gibbs Free Energy 0.069388 Eh
Sum of electronic and zero-point Energies -507.393987 Eh
Sum of electronic and thermal Energies -507.385642 Eh
Sum of electronic and thermal Enthalpies -507.384698 Eh
Sum of electronic and thermal Free Energies -507.428569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6960 -3.5814 -0.4180 6.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9558 -51.7939 -59.2827 -3.8639 -1.9872 -1.0652

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