GENERAL INFO

Title: 000091341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 2
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: -625.340368372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3556 1.2268 0.3537 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2144 -82.9983 -79.5998 8.2411 1.4328 -4.9112

JOB |

Energies

Energy Value Units
SCF Done: -625.340244716 Eh
Zero-point correction 0.190166 Eh
Thermal correction to Energy 0.202652 Eh
Thermal correction to Enthalpy 0.203596 Eh
Thermal correction to Gibbs Free Energy 0.150307 Eh
Sum of electronic and zero-point Energies -625.150079 Eh
Sum of electronic and thermal Energies -625.137593 Eh
Sum of electronic and thermal Enthalpies -625.136649 Eh
Sum of electronic and thermal Free Energies -625.189938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 -1.0813 0.2048 2.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2624 -87.3515 -76.4166 -7.1026 2.5151 -1.0231

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