GENERAL INFO

Title: 000185765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110889
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: -640.508420942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.7484 0.0044 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5326 -64.9358 -66.7720 0.0011 -0.0656 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -640.508420935 Eh
Zero-point correction 0.101083 Eh
Thermal correction to Energy 0.110698 Eh
Thermal correction to Enthalpy 0.111642 Eh
Thermal correction to Gibbs Free Energy 0.064975 Eh
Sum of electronic and zero-point Energies -640.407338 Eh
Sum of electronic and thermal Energies -640.397723 Eh
Sum of electronic and thermal Enthalpies -640.396779 Eh
Sum of electronic and thermal Free Energies -640.443445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7484 0.0038 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5326 -64.6406 -66.7720 0.0000 0.0599 -0.0021

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