GENERAL INFO

Title: 000079438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -679.353080818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2527 0.8889 1.1074 4.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4915 -79.4304 -78.7113 7.1320 -4.3524 3.5524

JOB |

Energies

Energy Value Units
SCF Done: -679.353133442 Eh
Zero-point correction 0.182672 Eh
Thermal correction to Energy 0.195524 Eh
Thermal correction to Enthalpy 0.196469 Eh
Thermal correction to Gibbs Free Energy 0.141150 Eh
Sum of electronic and zero-point Energies -679.170461 Eh
Sum of electronic and thermal Energies -679.157609 Eh
Sum of electronic and thermal Enthalpies -679.156665 Eh
Sum of electronic and thermal Free Energies -679.211983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3450 0.4902 -0.9916 4.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3269 -82.5815 -76.7474 -9.4840 -3.1066 -2.6860

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