GENERAL INFO

Title: 000137509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -512.163827922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9714 6.1134 0.0453 6.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4561 -69.0920 -67.0563 -9.3497 0.3477 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -512.163830504 Eh
Zero-point correction 0.177963 Eh
Thermal correction to Energy 0.189519 Eh
Thermal correction to Enthalpy 0.190463 Eh
Thermal correction to Gibbs Free Energy 0.140250 Eh
Sum of electronic and zero-point Energies -511.985868 Eh
Sum of electronic and thermal Energies -511.974312 Eh
Sum of electronic and thermal Enthalpies -511.973368 Eh
Sum of electronic and thermal Free Energies -512.023581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9322 -6.1325 0.0050 6.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6230 -69.5976 -67.0631 -9.6262 -0.0077 -0.0005

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