GENERAL INFO

Title: 000127579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -663.298322542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 -4.5838 6.0295 7.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9708 -88.5672 -86.1695 -11.9949 -4.9300 4.1238

JOB |

Energies

Energy Value Units
SCF Done: -663.298320206 Eh
Zero-point correction 0.194800 Eh
Thermal correction to Energy 0.206907 Eh
Thermal correction to Enthalpy 0.207851 Eh
Thermal correction to Gibbs Free Energy 0.154865 Eh
Sum of electronic and zero-point Energies -663.103520 Eh
Sum of electronic and thermal Energies -663.091413 Eh
Sum of electronic and thermal Enthalpies -663.090469 Eh
Sum of electronic and thermal Free Energies -663.143455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 -7.5270 0.8047 7.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0335 -89.4376 -84.1616 0.7207 -12.7233 2.9108

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