GENERAL INFO

Title: 000152504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5
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: -584.339409984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -1.5045 -0.0865 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5687 -70.7908 -75.0832 -0.0330 7.2927 -0.2398

JOB |

Energies

Energy Value Units
SCF Done: -584.339421111 Eh
Zero-point correction 0.188187 Eh
Thermal correction to Energy 0.199750 Eh
Thermal correction to Enthalpy 0.200695 Eh
Thermal correction to Gibbs Free Energy 0.149939 Eh
Sum of electronic and zero-point Energies -584.151234 Eh
Sum of electronic and thermal Energies -584.139671 Eh
Sum of electronic and thermal Enthalpies -584.138727 Eh
Sum of electronic and thermal Free Energies -584.189482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -1.5045 0.0855 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7587 -71.3538 -76.8923 0.0519 5.3911 0.2380

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