GENERAL INFO

Title: 000003448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2
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: -492.712109363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8050 2.7947 -1.0578 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4767 -58.6847 -60.0916 -9.0239 -1.5833 0.4478

JOB |

Energies

Energy Value Units
SCF Done: -492.712103787 Eh
Zero-point correction 0.139743 Eh
Thermal correction to Energy 0.147770 Eh
Thermal correction to Enthalpy 0.148714 Eh
Thermal correction to Gibbs Free Energy 0.106946 Eh
Sum of electronic and zero-point Energies -492.572361 Eh
Sum of electronic and thermal Energies -492.564334 Eh
Sum of electronic and thermal Enthalpies -492.563390 Eh
Sum of electronic and thermal Free Energies -492.605158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8442 -2.7636 0.9962 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9738 -58.4842 -60.1762 9.1773 1.3915 0.4079

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