GENERAL INFO

Title: 000231420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.781084672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0069 3.1863 0.3365 3.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9998 -59.2862 -68.4963 7.7571 -8.5497 -6.9400

JOB |

Energies

Energy Value Units
SCF Done: -508.781106173 Eh
Zero-point correction 0.124151 Eh
Thermal correction to Energy 0.135285 Eh
Thermal correction to Enthalpy 0.136229 Eh
Thermal correction to Gibbs Free Energy 0.084934 Eh
Sum of electronic and zero-point Energies -508.656955 Eh
Sum of electronic and thermal Energies -508.645821 Eh
Sum of electronic and thermal Enthalpies -508.644877 Eh
Sum of electronic and thermal Free Energies -508.696172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 1.4632 -2.5426 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8778 -69.5056 -57.9686 -7.5737 -9.3606 0.8184

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