GENERAL INFO

Title: 000097855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -511.219949502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2006 -1.7975 0.8185 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5414 -53.7461 -60.5857 4.6804 2.0264 0.8093

JOB |

Energies

Energy Value Units
SCF Done: -511.219942054 Eh
Zero-point correction 0.171093 Eh
Thermal correction to Energy 0.182431 Eh
Thermal correction to Enthalpy 0.183375 Eh
Thermal correction to Gibbs Free Energy 0.134082 Eh
Sum of electronic and zero-point Energies -511.048849 Eh
Sum of electronic and thermal Energies -511.037511 Eh
Sum of electronic and thermal Enthalpies -511.036567 Eh
Sum of electronic and thermal Free Energies -511.085860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 -1.9608 0.2277 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5044 -54.7793 -60.4907 3.9904 2.0184 2.0965

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