GENERAL INFO

Title: 000016443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -469.603252136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 4.6293 0.0023 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0798 -60.9669 -51.0227 13.0761 0.0035 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -469.603240447 Eh
Zero-point correction 0.099682 Eh
Thermal correction to Energy 0.106801 Eh
Thermal correction to Enthalpy 0.107745 Eh
Thermal correction to Gibbs Free Energy 0.067791 Eh
Sum of electronic and zero-point Energies -469.503559 Eh
Sum of electronic and thermal Energies -469.496440 Eh
Sum of electronic and thermal Enthalpies -469.495496 Eh
Sum of electronic and thermal Free Energies -469.535450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0926 3.1872 0.0023 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9027 -69.6380 -51.0225 4.6395 0.0020 -0.0039

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