GENERAL INFO

Title: 000226290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2
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: -679.436703258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 -4.2625 -0.6334 5.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9827 -76.1945 -92.5384 2.6292 11.1639 6.2462

JOB |

Energies

Energy Value Units
SCF Done: -679.436668566 Eh
Zero-point correction 0.179831 Eh
Thermal correction to Energy 0.194823 Eh
Thermal correction to Enthalpy 0.195768 Eh
Thermal correction to Gibbs Free Energy 0.137340 Eh
Sum of electronic and zero-point Energies -679.256838 Eh
Sum of electronic and thermal Energies -679.241845 Eh
Sum of electronic and thermal Enthalpies -679.240901 Eh
Sum of electronic and thermal Free Energies -679.299328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8769 4.2570 0.2757 5.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8099 -76.4957 -91.5632 -4.7982 -11.1302 5.0822

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