GENERAL INFO

Title: 000024828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16576
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: -581.107962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 -5.1576 -0.0106 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2601 -78.7007 -71.3079 -16.5295 0.0037 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -581.107958859 Eh
Zero-point correction 0.140658 Eh
Thermal correction to Energy 0.150269 Eh
Thermal correction to Enthalpy 0.151214 Eh
Thermal correction to Gibbs Free Energy 0.105596 Eh
Sum of electronic and zero-point Energies -580.967301 Eh
Sum of electronic and thermal Energies -580.957689 Eh
Sum of electronic and thermal Enthalpies -580.956745 Eh
Sum of electronic and thermal Free Energies -581.002363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 -5.1398 0.0030 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3457 -79.9016 -71.3077 -14.8877 0.0162 -0.0134

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