GENERAL INFO

Title: 000065275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38578
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: -581.096653073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3644 -3.5816 -0.0002 4.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8924 -56.6361 -71.4198 13.7902 -0.0020 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -581.096662639 Eh
Zero-point correction 0.140594 Eh
Thermal correction to Energy 0.150671 Eh
Thermal correction to Enthalpy 0.151616 Eh
Thermal correction to Gibbs Free Energy 0.105213 Eh
Sum of electronic and zero-point Energies -580.956069 Eh
Sum of electronic and thermal Energies -580.945991 Eh
Sum of electronic and thermal Enthalpies -580.945047 Eh
Sum of electronic and thermal Free Energies -580.991450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2455 -3.6897 0.0002 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7167 -57.7610 -71.4199 -14.4441 -0.0018 0.0022

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