GENERAL INFO

Title: 000114926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 5 O 1
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: -543.066359494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0441 0.2407 -1.2691 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8414 -52.2089 -62.8417 6.9483 3.7964 1.2454

JOB |

Energies

Energy Value Units
SCF Done: -543.066352052 Eh
Zero-point correction 0.134553 Eh
Thermal correction to Energy 0.144728 Eh
Thermal correction to Enthalpy 0.145673 Eh
Thermal correction to Gibbs Free Energy 0.098722 Eh
Sum of electronic and zero-point Energies -542.931799 Eh
Sum of electronic and thermal Energies -542.921624 Eh
Sum of electronic and thermal Enthalpies -542.920680 Eh
Sum of electronic and thermal Free Energies -542.967630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 0.0125 -1.2905 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3969 -50.4662 -63.0190 0.0602 2.9010 -0.0171

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