GENERAL INFO

Title: 000077406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 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: -749.889971772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7868 -7.3384 0.0101 10.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8354 -82.8800 -78.8966 5.7309 0.0373 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -749.889971049 Eh
Zero-point correction 0.110360 Eh
Thermal correction to Energy 0.122070 Eh
Thermal correction to Enthalpy 0.123015 Eh
Thermal correction to Gibbs Free Energy 0.071195 Eh
Sum of electronic and zero-point Energies -749.779611 Eh
Sum of electronic and thermal Energies -749.767901 Eh
Sum of electronic and thermal Enthalpies -749.766956 Eh
Sum of electronic and thermal Free Energies -749.818776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8482 7.2727 -0.0055 10.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8649 -83.1417 -78.8965 -5.4731 -0.0447 0.0030

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