GENERAL INFO

Title: 000095188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61177
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: -581.127514979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 -5.4368 0.0004 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0556 -73.0306 -71.3190 -23.6899 0.0004 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -581.127525508 Eh
Zero-point correction 0.140630 Eh
Thermal correction to Energy 0.151156 Eh
Thermal correction to Enthalpy 0.152100 Eh
Thermal correction to Gibbs Free Energy 0.104468 Eh
Sum of electronic and zero-point Energies -580.986896 Eh
Sum of electronic and thermal Energies -580.976370 Eh
Sum of electronic and thermal Enthalpies -580.975426 Eh
Sum of electronic and thermal Free Energies -581.023057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4373 -5.5289 0.0004 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4310 -75.9972 -71.3190 -22.2991 0.0008 -0.0019

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