GENERAL INFO

Title: 000072656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -507.624456896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 -1.0234 0.0134 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2803 -55.3187 -58.5922 1.2918 -0.1282 -0.1080

JOB |

Energies

Energy Value Units
SCF Done: -507.624467306 Eh
Zero-point correction 0.105394 Eh
Thermal correction to Energy 0.113514 Eh
Thermal correction to Enthalpy 0.114458 Eh
Thermal correction to Gibbs Free Energy 0.072238 Eh
Sum of electronic and zero-point Energies -507.519073 Eh
Sum of electronic and thermal Energies -507.510954 Eh
Sum of electronic and thermal Enthalpies -507.510010 Eh
Sum of electronic and thermal Free Energies -507.552230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5046 1.0097 0.0115 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2771 -55.2752 -58.5959 -1.3917 0.0277 0.0252

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