GENERAL INFO

Title: 000067036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 4
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: -640.529917930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 -2.9691 0.1461 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8336 -69.9392 -66.9153 -4.5784 0.3272 0.2704

JOB |

Energies

Energy Value Units
SCF Done: -640.529923480 Eh
Zero-point correction 0.099127 Eh
Thermal correction to Energy 0.109120 Eh
Thermal correction to Enthalpy 0.110064 Eh
Thermal correction to Gibbs Free Energy 0.063598 Eh
Sum of electronic and zero-point Energies -640.430797 Eh
Sum of electronic and thermal Energies -640.420804 Eh
Sum of electronic and thermal Enthalpies -640.419860 Eh
Sum of electronic and thermal Free Energies -640.466326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2217 3.0071 0.0158 3.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6030 -69.0419 -66.8947 3.3199 0.0089 -0.0136

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