GENERAL INFO

Title: 000161319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -508.747047806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1537 -4.4703 -0.8900 9.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1456 -56.9406 -60.2353 -8.4475 -3.1845 1.3435

JOB |

Energies

Energy Value Units
SCF Done: -508.747047966 Eh
Zero-point correction 0.126219 Eh
Thermal correction to Energy 0.135673 Eh
Thermal correction to Enthalpy 0.136617 Eh
Thermal correction to Gibbs Free Energy 0.090997 Eh
Sum of electronic and zero-point Energies -508.620829 Eh
Sum of electronic and thermal Energies -508.611375 Eh
Sum of electronic and thermal Enthalpies -508.610431 Eh
Sum of electronic and thermal Free Energies -508.656051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1266 -4.5922 0.3573 9.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8518 -57.2145 -60.0297 -10.2092 -2.5235 1.7764

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