GENERAL INFO

Title: 000097234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63708
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: -583.641987798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7218 3.0507 0.0001 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3282 -63.9870 -69.8339 2.6374 0.0022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -583.641990421 Eh
Zero-point correction 0.117212 Eh
Thermal correction to Energy 0.125940 Eh
Thermal correction to Enthalpy 0.126884 Eh
Thermal correction to Gibbs Free Energy 0.082784 Eh
Sum of electronic and zero-point Energies -583.524778 Eh
Sum of electronic and thermal Energies -583.516050 Eh
Sum of electronic and thermal Enthalpies -583.515106 Eh
Sum of electronic and thermal Free Energies -583.559206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6827 3.1229 -0.0001 6.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4535 -64.2199 -69.8339 -2.7081 0.0018 0.0000

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