GENERAL INFO

Title: 000100684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 1
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: -525.831931019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8740 -7.5387 0.0004 7.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3941 -63.9600 -67.3185 14.6807 -0.0016 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -525.831916681 Eh
Zero-point correction 0.125131 Eh
Thermal correction to Energy 0.134042 Eh
Thermal correction to Enthalpy 0.134986 Eh
Thermal correction to Gibbs Free Energy 0.091397 Eh
Sum of electronic and zero-point Energies -525.706786 Eh
Sum of electronic and thermal Energies -525.697875 Eh
Sum of electronic and thermal Enthalpies -525.696931 Eh
Sum of electronic and thermal Free Energies -525.740519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 -7.5867 -0.0004 7.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8640 -67.0178 -67.3187 -12.1924 -0.0015 -0.0028

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