GENERAL INFO

Title: 000136895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -417.528938949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6858 -1.9270 -1.6029 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9035 -48.4042 -55.7293 5.5720 -6.7290 0.6247

JOB |

Energies

Energy Value Units
SCF Done: -417.528936261 Eh
Zero-point correction 0.131965 Eh
Thermal correction to Energy 0.140791 Eh
Thermal correction to Enthalpy 0.141735 Eh
Thermal correction to Gibbs Free Energy 0.098388 Eh
Sum of electronic and zero-point Energies -417.396971 Eh
Sum of electronic and thermal Energies -417.388146 Eh
Sum of electronic and thermal Enthalpies -417.387201 Eh
Sum of electronic and thermal Free Energies -417.430548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6721 -2.0300 -1.5042 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5472 -48.8974 -56.1101 5.7574 -6.4882 0.6363

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