GENERAL INFO

Title: 000135330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -642.337933540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1692 6.3218 3.3062 8.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3699 -82.1103 -83.6501 -7.2713 -1.0526 1.0060

JOB |

Energies

Energy Value Units
SCF Done: -642.337958433 Eh
Zero-point correction 0.183634 Eh
Thermal correction to Energy 0.196855 Eh
Thermal correction to Enthalpy 0.197799 Eh
Thermal correction to Gibbs Free Energy 0.142894 Eh
Sum of electronic and zero-point Energies -642.154325 Eh
Sum of electronic and thermal Energies -642.141103 Eh
Sum of electronic and thermal Enthalpies -642.140159 Eh
Sum of electronic and thermal Free Energies -642.195065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4640 -6.8582 -0.8479 8.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1313 -81.8337 -84.1151 4.7705 -0.2952 0.8628

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