GENERAL INFO

Title: 000181118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4
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: -489.922756359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6662 -1.2981 0.0062 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6602 -65.7650 -67.8867 -5.7412 0.0540 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -489.922757824 Eh
Zero-point correction 0.147957 Eh
Thermal correction to Energy 0.157310 Eh
Thermal correction to Enthalpy 0.158254 Eh
Thermal correction to Gibbs Free Energy 0.113889 Eh
Sum of electronic and zero-point Energies -489.774800 Eh
Sum of electronic and thermal Energies -489.765448 Eh
Sum of electronic and thermal Enthalpies -489.764504 Eh
Sum of electronic and thermal Free Energies -489.808868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6963 1.2099 -0.0093 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2276 -66.1243 -67.8867 4.8712 -0.0671 0.0057

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