GENERAL INFO

Title: 000190935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 3
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: -585.126794194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1313 -0.2204 0.0756 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4745 -78.8368 -59.7813 6.7664 1.2915 0.8360

JOB |

Energies

Energy Value Units
SCF Done: -585.126811307 Eh
Zero-point correction 0.153781 Eh
Thermal correction to Energy 0.165114 Eh
Thermal correction to Enthalpy 0.166058 Eh
Thermal correction to Gibbs Free Energy 0.115143 Eh
Sum of electronic and zero-point Energies -584.973030 Eh
Sum of electronic and thermal Energies -584.961697 Eh
Sum of electronic and thermal Enthalpies -584.960753 Eh
Sum of electronic and thermal Free Energies -585.011668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1088 0.3087 -0.0953 1.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4401 -79.2743 -60.4886 -5.4890 -0.5617 3.5576

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