GENERAL INFO

Title: 000262456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O2
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: -469.578021408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9381 -2.0168 -0.0036 5.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5849 -54.0018 -54.1351 -8.9859 -0.0039 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -469.578012843 Eh
Zero-point correction 0.099948 Eh
Thermal correction to Energy 0.107877 Eh
Thermal correction to Enthalpy 0.108821 Eh
Thermal correction to Gibbs Free Energy 0.067805 Eh
Sum of electronic and zero-point Energies -469.478065 Eh
Sum of electronic and thermal Energies -469.470136 Eh
Sum of electronic and thermal Enthalpies -469.469192 Eh
Sum of electronic and thermal Free Energies -469.510208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9972 1.8657 0.0036 5.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1621 -54.6953 -54.1349 8.3902 0.0042 0.0052

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