GENERAL INFO

Title: 000156642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95455
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: -584.441105469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4491 3.5173 0.0018 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9637 -66.9708 -74.8344 -2.9892 0.0034 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -584.441098141 Eh
Zero-point correction 0.190134 Eh
Thermal correction to Energy 0.202428 Eh
Thermal correction to Enthalpy 0.203372 Eh
Thermal correction to Gibbs Free Energy 0.150798 Eh
Sum of electronic and zero-point Energies -584.250965 Eh
Sum of electronic and thermal Energies -584.238670 Eh
Sum of electronic and thermal Enthalpies -584.237726 Eh
Sum of electronic and thermal Free Energies -584.290300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 3.5246 0.0013 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9945 -67.0747 -74.8343 3.2942 0.0067 -0.0105

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