GENERAL INFO

Title: 000282307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5O
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: -544.211274178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4632 -6.7511 0.0056 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9025 -57.2915 -66.5485 -4.1838 -0.0048 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -544.211274764 Eh
Zero-point correction 0.155607 Eh
Thermal correction to Energy 0.164298 Eh
Thermal correction to Enthalpy 0.165242 Eh
Thermal correction to Gibbs Free Energy 0.121212 Eh
Sum of electronic and zero-point Energies -544.055668 Eh
Sum of electronic and thermal Energies -544.046977 Eh
Sum of electronic and thermal Enthalpies -544.046032 Eh
Sum of electronic and thermal Free Energies -544.090063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 -6.8308 0.0013 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8100 -57.3871 -66.5485 -3.2157 -0.0069 -0.0026

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