GENERAL INFO

Title: 000065955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39746
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: -492.800940758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -5.2670 -1.5016 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4107 -56.5872 -56.9660 -4.4155 2.3840 -1.5546

JOB |

Energies

Energy Value Units
SCF Done: -492.800931908 Eh
Zero-point correction 0.141531 Eh
Thermal correction to Energy 0.149768 Eh
Thermal correction to Enthalpy 0.150713 Eh
Thermal correction to Gibbs Free Energy 0.108158 Eh
Sum of electronic and zero-point Energies -492.659401 Eh
Sum of electronic and thermal Energies -492.651164 Eh
Sum of electronic and thermal Enthalpies -492.650219 Eh
Sum of electronic and thermal Free Energies -492.692774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5527 5.2035 1.4819 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9610 -57.2541 -56.9150 5.1844 -2.4730 -1.3874

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