GENERAL INFO

Title: 000100390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81575
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: -582.636944183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2059 4.0791 -0.2901 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2175 -60.0435 -60.9184 1.1547 0.4575 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -582.636940407 Eh
Zero-point correction 0.106676 Eh
Thermal correction to Energy 0.116701 Eh
Thermal correction to Enthalpy 0.117645 Eh
Thermal correction to Gibbs Free Energy 0.069449 Eh
Sum of electronic and zero-point Energies -582.530265 Eh
Sum of electronic and thermal Energies -582.520240 Eh
Sum of electronic and thermal Enthalpies -582.519295 Eh
Sum of electronic and thermal Free Energies -582.567492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1979 4.0935 -0.0342 4.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1020 -60.5078 -60.9019 -1.0633 -0.0097 -0.1321

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