GENERAL INFO

Title: 000251500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154968
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: -469.542089471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8118 8.2242 -0.1282 9.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5645 -50.5211 -51.2460 -3.4327 -0.0063 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -469.542096445 Eh
Zero-point correction 0.095827 Eh
Thermal correction to Energy 0.104862 Eh
Thermal correction to Enthalpy 0.105806 Eh
Thermal correction to Gibbs Free Energy 0.059884 Eh
Sum of electronic and zero-point Energies -469.446270 Eh
Sum of electronic and thermal Energies -469.437234 Eh
Sum of electronic and thermal Enthalpies -469.436290 Eh
Sum of electronic and thermal Free Energies -469.482212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1411 -8.0644 -0.0104 9.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3600 -51.4135 -51.2453 -2.8080 0.0613 0.0175

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