GENERAL INFO

Title: 000070975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2
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: -600.989895141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7954 6.2984 0.0008 8.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4031 -81.7985 -69.2188 12.9256 0.0021 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -600.989864299 Eh
Zero-point correction 0.128794 Eh
Thermal correction to Energy 0.138669 Eh
Thermal correction to Enthalpy 0.139613 Eh
Thermal correction to Gibbs Free Energy 0.093325 Eh
Sum of electronic and zero-point Energies -600.861070 Eh
Sum of electronic and thermal Energies -600.851196 Eh
Sum of electronic and thermal Enthalpies -600.850252 Eh
Sum of electronic and thermal Free Energies -600.896539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4949 -5.5741 0.0008 8.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8930 -85.2062 -69.2184 9.8202 -0.0015 0.0003

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