GENERAL INFO

Title: 000069602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49826
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: -512.177047051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6787 0.8054 2.0077 5.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3424 -56.4908 -66.0260 4.3602 -10.4933 3.3847

JOB |

Energies

Energy Value Units
SCF Done: -512.176996737 Eh
Zero-point correction 0.180221 Eh
Thermal correction to Energy 0.191172 Eh
Thermal correction to Enthalpy 0.192117 Eh
Thermal correction to Gibbs Free Energy 0.142440 Eh
Sum of electronic and zero-point Energies -511.996776 Eh
Sum of electronic and thermal Energies -511.985824 Eh
Sum of electronic and thermal Enthalpies -511.984880 Eh
Sum of electronic and thermal Free Energies -512.034556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5767 1.5623 -1.7846 5.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6397 -55.8519 -66.9694 -3.8118 -11.2312 -2.6738

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