GENERAL INFO

Title: 000081472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -548.064915668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1433 2.2464 0.0003 2.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5419 -68.0631 -66.5615 12.6040 0.0010 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -548.064916998 Eh
Zero-point correction 0.155470 Eh
Thermal correction to Energy 0.165585 Eh
Thermal correction to Enthalpy 0.166529 Eh
Thermal correction to Gibbs Free Energy 0.119885 Eh
Sum of electronic and zero-point Energies -547.909447 Eh
Sum of electronic and thermal Energies -547.899332 Eh
Sum of electronic and thermal Enthalpies -547.898388 Eh
Sum of electronic and thermal Free Energies -547.945032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1784 2.2281 -0.0003 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9754 -68.4787 -66.5615 -12.3576 0.0012 -0.0016

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