GENERAL INFO

Title: 000028532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22982
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: -583.638373902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4264 5.8746 0.0001 7.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9157 -63.9580 -69.8742 -11.0752 0.0023 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -583.638387396 Eh
Zero-point correction 0.115440 Eh
Thermal correction to Energy 0.125562 Eh
Thermal correction to Enthalpy 0.126506 Eh
Thermal correction to Gibbs Free Energy 0.079413 Eh
Sum of electronic and zero-point Energies -583.522948 Eh
Sum of electronic and thermal Energies -583.512826 Eh
Sum of electronic and thermal Enthalpies -583.511881 Eh
Sum of electronic and thermal Free Energies -583.558974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7345 5.6294 0.0001 7.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2165 -65.7433 -69.8747 -12.1737 0.0026 0.0008

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