GENERAL INFO

Title: 000247436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.464355122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 1.8869 0.0402 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1954 -79.9648 -78.2054 1.8139 2.7650 -0.4090

JOB |

Energies

Energy Value Units
SCF Done: -584.464346289 Eh
Zero-point correction 0.192880 Eh
Thermal correction to Energy 0.204584 Eh
Thermal correction to Enthalpy 0.205528 Eh
Thermal correction to Gibbs Free Energy 0.154226 Eh
Sum of electronic and zero-point Energies -584.271466 Eh
Sum of electronic and thermal Energies -584.259763 Eh
Sum of electronic and thermal Enthalpies -584.258818 Eh
Sum of electronic and thermal Free Energies -584.310121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9469 -1.9427 0.1322 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5526 -80.0958 -78.2869 1.3833 -2.7396 0.6098

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