GENERAL INFO

Title: 000077593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 3
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: -603.602653632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3240 -2.6208 -0.0023 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8420 -78.9701 -67.5688 -14.0958 0.0084 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -603.602663778 Eh
Zero-point correction 0.105240 Eh
Thermal correction to Energy 0.113953 Eh
Thermal correction to Enthalpy 0.114897 Eh
Thermal correction to Gibbs Free Energy 0.070976 Eh
Sum of electronic and zero-point Energies -603.497424 Eh
Sum of electronic and thermal Energies -603.488711 Eh
Sum of electronic and thermal Enthalpies -603.487767 Eh
Sum of electronic and thermal Free Energies -603.531687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4094 -2.5087 -0.0023 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5859 -79.8759 -67.5689 -13.6613 0.0088 0.0039

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