GENERAL INFO

Title: 000007452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4401
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: -640.508478160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7609 -0.0002 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6164 -64.9511 -66.7404 0.0010 -0.0072 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -640.508478159 Eh
Zero-point correction 0.101200 Eh
Thermal correction to Energy 0.110846 Eh
Thermal correction to Enthalpy 0.111790 Eh
Thermal correction to Gibbs Free Energy 0.064839 Eh
Sum of electronic and zero-point Energies -640.407278 Eh
Sum of electronic and thermal Energies -640.397633 Eh
Sum of electronic and thermal Enthalpies -640.396688 Eh
Sum of electronic and thermal Free Energies -640.443639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.7609 0.0002 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6164 -64.6584 -66.7404 0.0000 0.0072 0.0006

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