GENERAL INFO

Title: 000123125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -378.328568863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6332 -1.1851 0.0009 5.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5107 -39.6701 -50.8118 8.9778 0.0039 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -378.328576449 Eh
Zero-point correction 0.107128 Eh
Thermal correction to Energy 0.113906 Eh
Thermal correction to Enthalpy 0.114850 Eh
Thermal correction to Gibbs Free Energy 0.076577 Eh
Sum of electronic and zero-point Energies -378.221449 Eh
Sum of electronic and thermal Energies -378.214670 Eh
Sum of electronic and thermal Enthalpies -378.213726 Eh
Sum of electronic and thermal Free Energies -378.251999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5848 1.3957 0.0009 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2286 -40.2462 -50.8117 8.9751 -0.0041 -0.0021

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