GENERAL INFO

Title: 000024239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16777
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: -583.633501202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7882 0.3368 0.0016 3.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4615 -56.7764 -69.9066 -1.5129 -0.0048 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -583.633500912 Eh
Zero-point correction 0.117440 Eh
Thermal correction to Energy 0.126173 Eh
Thermal correction to Enthalpy 0.127117 Eh
Thermal correction to Gibbs Free Energy 0.082967 Eh
Sum of electronic and zero-point Energies -583.516061 Eh
Sum of electronic and thermal Energies -583.507328 Eh
Sum of electronic and thermal Enthalpies -583.506384 Eh
Sum of electronic and thermal Free Energies -583.550534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7885 0.3338 0.0016 3.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9782 -56.7597 -69.9066 -1.3833 -0.0049 0.0005

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