GENERAL INFO

Title: 000154907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97325
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: -581.041863619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9590 0.4841 0.1409 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7665 -70.3757 -71.2464 -2.9231 -0.1034 0.1005

JOB |

Energies

Energy Value Units
SCF Done: -581.041857765 Eh
Zero-point correction 0.138949 Eh
Thermal correction to Energy 0.148543 Eh
Thermal correction to Enthalpy 0.149487 Eh
Thermal correction to Gibbs Free Energy 0.103763 Eh
Sum of electronic and zero-point Energies -580.902909 Eh
Sum of electronic and thermal Energies -580.893315 Eh
Sum of electronic and thermal Enthalpies -580.892371 Eh
Sum of electronic and thermal Free Energies -580.938095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9511 -0.5630 -0.0142 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5880 -70.3859 -71.2413 2.6752 -0.0313 0.0268

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