GENERAL INFO

Title: 000154913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97321
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: -581.009658962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2648 4.6504 1.6686 5.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8691 -83.1828 -69.0435 -3.7343 -6.8588 1.3293

JOB |

Energies

Energy Value Units
SCF Done: -581.009657289 Eh
Zero-point correction 0.137434 Eh
Thermal correction to Energy 0.147975 Eh
Thermal correction to Enthalpy 0.148919 Eh
Thermal correction to Gibbs Free Energy 0.100061 Eh
Sum of electronic and zero-point Energies -580.872224 Eh
Sum of electronic and thermal Energies -580.861682 Eh
Sum of electronic and thermal Enthalpies -580.860738 Eh
Sum of electronic and thermal Free Energies -580.909596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2916 -4.6420 1.6714 5.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7403 -83.4216 -69.2972 -4.1349 6.5309 -1.2217

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