GENERAL INFO

Title: 000152817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3
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: -674.723261165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0420 -0.5218 -0.1069 3.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3275 -69.3131 -73.4808 15.5138 0.2807 0.5793

JOB |

Energies

Energy Value Units
SCF Done: -674.723267479 Eh
Zero-point correction 0.106310 Eh
Thermal correction to Energy 0.116669 Eh
Thermal correction to Enthalpy 0.117613 Eh
Thermal correction to Gibbs Free Energy 0.069708 Eh
Sum of electronic and zero-point Energies -674.616958 Eh
Sum of electronic and thermal Energies -674.606598 Eh
Sum of electronic and thermal Enthalpies -674.605654 Eh
Sum of electronic and thermal Free Energies -674.653560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 -0.4114 0.0146 3.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9360 -70.5135 -73.5145 -16.0870 0.0509 -0.0331

Report data Creative Commons License
This HTML file Creative Commons License