GENERAL INFO

Title: 000135264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -468.325622200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 1.3931 -0.0027 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9905 -54.8943 -49.6208 6.2250 -0.0183 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -468.325624552 Eh
Zero-point correction 0.075506 Eh
Thermal correction to Energy 0.081853 Eh
Thermal correction to Enthalpy 0.082797 Eh
Thermal correction to Gibbs Free Energy 0.044401 Eh
Sum of electronic and zero-point Energies -468.250118 Eh
Sum of electronic and thermal Energies -468.243772 Eh
Sum of electronic and thermal Enthalpies -468.242827 Eh
Sum of electronic and thermal Free Energies -468.281223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 1.4048 0.0026 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6047 -55.2751 -49.6208 -5.9104 -0.0180 0.0050

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