GENERAL INFO

Title: 000076835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48479
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: -603.500993733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 -4.1075 -0.2860 4.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1218 -63.7965 -67.5365 -0.2493 -0.0406 0.2118

JOB |

Energies

Energy Value Units
SCF Done: -603.500985059 Eh
Zero-point correction 0.102673 Eh
Thermal correction to Energy 0.111844 Eh
Thermal correction to Enthalpy 0.112789 Eh
Thermal correction to Gibbs Free Energy 0.067007 Eh
Sum of electronic and zero-point Energies -603.398313 Eh
Sum of electronic and thermal Energies -603.389141 Eh
Sum of electronic and thermal Enthalpies -603.388196 Eh
Sum of electronic and thermal Free Energies -603.433978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2116 4.2216 -0.0001 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9547 -63.5840 -67.5477 1.7796 -0.0106 -0.0102

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