GENERAL INFO

Title: 000105775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.917345108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4515 1.9459 -0.0003 8.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9995 -49.7718 -65.3249 3.2507 0.0000 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -583.917365736 Eh
Zero-point correction 0.124598 Eh
Thermal correction to Energy 0.135338 Eh
Thermal correction to Enthalpy 0.136282 Eh
Thermal correction to Gibbs Free Energy 0.087301 Eh
Sum of electronic and zero-point Energies -583.792768 Eh
Sum of electronic and thermal Energies -583.782028 Eh
Sum of electronic and thermal Enthalpies -583.781083 Eh
Sum of electronic and thermal Free Energies -583.830065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6962 1.2972 0.0003 8.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8844 -49.4498 -65.3253 -3.2036 0.0002 0.0021

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