GENERAL INFO

Title: 000123422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91363
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: -489.848455849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 4.0528 0.5608 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4347 -63.4172 -62.1213 0.0443 0.0676 1.9983

JOB |

Energies

Energy Value Units
SCF Done: -489.848444002 Eh
Zero-point correction 0.147271 Eh
Thermal correction to Energy 0.155221 Eh
Thermal correction to Enthalpy 0.156165 Eh
Thermal correction to Gibbs Free Energy 0.113293 Eh
Sum of electronic and zero-point Energies -489.701173 Eh
Sum of electronic and thermal Energies -489.693223 Eh
Sum of electronic and thermal Enthalpies -489.692279 Eh
Sum of electronic and thermal Free Energies -489.735151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 3.9687 0.9938 4.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4335 -63.9930 -61.7698 0.0285 0.0769 1.6713

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