GENERAL INFO

Title: 000070751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -508.818164017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2684 -3.9486 -0.8235 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9885 -47.5574 -56.4007 -9.0122 1.6819 1.3368

JOB |

Energies

Energy Value Units
SCF Done: -508.818131693 Eh
Zero-point correction 0.128168 Eh
Thermal correction to Energy 0.137172 Eh
Thermal correction to Enthalpy 0.138116 Eh
Thermal correction to Gibbs Free Energy 0.094386 Eh
Sum of electronic and zero-point Energies -508.689964 Eh
Sum of electronic and thermal Energies -508.680960 Eh
Sum of electronic and thermal Enthalpies -508.680016 Eh
Sum of electronic and thermal Free Energies -508.723746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6381 3.3739 0.3383 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9190 -46.8688 -56.5066 6.5320 -2.9883 -0.1145

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