GENERAL INFO

Title: 000001893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -583.638001252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 3.6901 -0.0044 4.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8032 -63.7344 -69.8292 2.1404 0.0136 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -583.637985550 Eh
Zero-point correction 0.117556 Eh
Thermal correction to Energy 0.126186 Eh
Thermal correction to Enthalpy 0.127131 Eh
Thermal correction to Gibbs Free Energy 0.083499 Eh
Sum of electronic and zero-point Energies -583.520429 Eh
Sum of electronic and thermal Energies -583.511799 Eh
Sum of electronic and thermal Enthalpies -583.510855 Eh
Sum of electronic and thermal Free Energies -583.554486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1805 3.5751 0.0044 4.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2291 -63.7046 -69.8294 -2.9317 0.0134 -0.0068

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