GENERAL INFO

Title: 000179215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -470.762609062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 1.6746 -0.2992 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8530 -53.6748 -52.9327 15.1620 1.8259 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -470.762608458 Eh
Zero-point correction 0.121377 Eh
Thermal correction to Energy 0.129703 Eh
Thermal correction to Enthalpy 0.130647 Eh
Thermal correction to Gibbs Free Energy 0.088423 Eh
Sum of electronic and zero-point Energies -470.641231 Eh
Sum of electronic and thermal Energies -470.632906 Eh
Sum of electronic and thermal Enthalpies -470.631962 Eh
Sum of electronic and thermal Free Energies -470.674185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 -1.4426 -0.2729 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3327 -56.9425 -52.3869 15.0834 -0.5489 2.4519

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