GENERAL INFO

Title: 000078581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -453.524766521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 -3.3254 0.0021 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6411 -46.3995 -53.1409 -6.2716 -0.0168 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -453.524758918 Eh
Zero-point correction 0.109963 Eh
Thermal correction to Energy 0.117697 Eh
Thermal correction to Enthalpy 0.118641 Eh
Thermal correction to Gibbs Free Energy 0.077330 Eh
Sum of electronic and zero-point Energies -453.414795 Eh
Sum of electronic and thermal Energies -453.407062 Eh
Sum of electronic and thermal Enthalpies -453.406118 Eh
Sum of electronic and thermal Free Energies -453.447429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5387 -3.3037 -0.0015 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1109 -46.9352 -53.1408 -6.3260 -0.0243 0.0167

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