GENERAL INFO

Title: 000184736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 1
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: -659.536974018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8684 -0.3258 1.6116 6.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0844 -80.9477 -82.5397 15.4184 -2.1317 -2.3139

JOB |

Energies

Energy Value Units
SCF Done: -659.536981064 Eh
Zero-point correction 0.193441 Eh
Thermal correction to Energy 0.206646 Eh
Thermal correction to Enthalpy 0.207590 Eh
Thermal correction to Gibbs Free Energy 0.151936 Eh
Sum of electronic and zero-point Energies -659.343540 Eh
Sum of electronic and thermal Energies -659.330335 Eh
Sum of electronic and thermal Enthalpies -659.329391 Eh
Sum of electronic and thermal Free Energies -659.385045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8383 0.0718 1.7474 6.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5464 -81.6372 -81.2947 14.8557 5.4739 2.7132

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