GENERAL INFO

Title: 000157344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95067
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: -584.452102050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6270 3.6234 -0.1832 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8381 -80.2473 -78.1820 -2.8325 -2.2198 -0.3653

JOB |

Energies

Energy Value Units
SCF Done: -584.452095033 Eh
Zero-point correction 0.192954 Eh
Thermal correction to Energy 0.204542 Eh
Thermal correction to Enthalpy 0.205486 Eh
Thermal correction to Gibbs Free Energy 0.154963 Eh
Sum of electronic and zero-point Energies -584.259141 Eh
Sum of electronic and thermal Energies -584.247553 Eh
Sum of electronic and thermal Enthalpies -584.246609 Eh
Sum of electronic and thermal Free Energies -584.297132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 -3.7256 0.0670 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9050 -80.7665 -78.2525 -1.9795 2.4000 0.7807

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