GENERAL INFO

Title: 000096113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -582.609154878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9533 -0.9173 0.2470 9.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7036 -59.3546 -64.1658 -11.9968 -0.9611 0.4806

JOB |

Energies

Energy Value Units
SCF Done: -582.609150347 Eh
Zero-point correction 0.107058 Eh
Thermal correction to Energy 0.116908 Eh
Thermal correction to Enthalpy 0.117853 Eh
Thermal correction to Gibbs Free Energy 0.071186 Eh
Sum of electronic and zero-point Energies -582.502092 Eh
Sum of electronic and thermal Energies -582.492242 Eh
Sum of electronic and thermal Enthalpies -582.491298 Eh
Sum of electronic and thermal Free Energies -582.537964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9396 1.0713 0.0044 9.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6541 -59.6965 -64.2190 11.6958 -0.0271 -0.0034

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