GENERAL INFO

Title: 000222672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.546601640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1090 -1.5003 -0.0015 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7075 -47.0289 -52.9521 -6.0691 -0.0067 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -453.546600360 Eh
Zero-point correction 0.110562 Eh
Thermal correction to Energy 0.117866 Eh
Thermal correction to Enthalpy 0.118810 Eh
Thermal correction to Gibbs Free Energy 0.078761 Eh
Sum of electronic and zero-point Energies -453.436038 Eh
Sum of electronic and thermal Energies -453.428735 Eh
Sum of electronic and thermal Enthalpies -453.427791 Eh
Sum of electronic and thermal Free Energies -453.467839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4552 -2.9161 0.0004 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3779 -59.9032 -52.9529 5.0309 0.0056 -0.0058

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