GENERAL INFO

Title: 000065260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -581.069324763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0067 -12.5673 0.0017 12.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2059 -70.7502 -71.5595 7.4871 0.0030 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -581.069316429 Eh
Zero-point correction 0.138851 Eh
Thermal correction to Energy 0.148063 Eh
Thermal correction to Enthalpy 0.149007 Eh
Thermal correction to Gibbs Free Energy 0.104470 Eh
Sum of electronic and zero-point Energies -580.930465 Eh
Sum of electronic and thermal Energies -580.921254 Eh
Sum of electronic and thermal Enthalpies -580.920310 Eh
Sum of electronic and thermal Free Energies -580.964847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -12.5772 0.0017 12.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0196 -72.8344 -71.5594 7.1201 0.0029 -0.0005

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