GENERAL INFO

Title: 000001676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/741
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: -679.510251268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 4.2517 -0.1802 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9506 -81.9705 -82.2761 -8.6956 -1.5142 -0.7495

JOB |

Energies

Energy Value Units
SCF Done: -679.510250275 Eh
Zero-point correction 0.185646 Eh
Thermal correction to Energy 0.198033 Eh
Thermal correction to Enthalpy 0.198977 Eh
Thermal correction to Gibbs Free Energy 0.145824 Eh
Sum of electronic and zero-point Energies -679.324604 Eh
Sum of electronic and thermal Energies -679.312217 Eh
Sum of electronic and thermal Enthalpies -679.311273 Eh
Sum of electronic and thermal Free Energies -679.364427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3775 4.2592 0.1507 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1311 -81.6166 -82.2977 9.1186 -1.5780 0.6896

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