GENERAL INFO

Title: 000074139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -789.161643975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1519 2.4914 0.0017 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6762 -79.9266 -84.5512 32.6740 -0.0014 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -789.161642031 Eh
Zero-point correction 0.138372 Eh
Thermal correction to Energy 0.151777 Eh
Thermal correction to Enthalpy 0.152721 Eh
Thermal correction to Gibbs Free Energy 0.096609 Eh
Sum of electronic and zero-point Energies -789.023270 Eh
Sum of electronic and thermal Energies -789.009865 Eh
Sum of electronic and thermal Enthalpies -789.008921 Eh
Sum of electronic and thermal Free Energies -789.065033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 2.4903 0.0017 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2289 -80.7348 -84.5512 32.8137 -0.0015 0.0032

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