GENERAL INFO

Title: 000134798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3
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: -475.014991720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 0.2820 -0.0485 0.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5011 -59.6527 -69.1936 -3.3770 0.6323 1.9497

JOB |

Energies

Energy Value Units
SCF Done: -475.015006332 Eh
Zero-point correction 0.179396 Eh
Thermal correction to Energy 0.189980 Eh
Thermal correction to Enthalpy 0.190924 Eh
Thermal correction to Gibbs Free Energy 0.142184 Eh
Sum of electronic and zero-point Energies -474.835610 Eh
Sum of electronic and thermal Energies -474.825026 Eh
Sum of electronic and thermal Enthalpies -474.824082 Eh
Sum of electronic and thermal Free Energies -474.872823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 -0.2590 0.1243 0.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4493 -59.3246 -69.6163 3.1879 -0.9538 -0.6092

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