GENERAL INFO

Title: 000143145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75842
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: -469.441192959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8146 0.4357 0.0019 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4656 -44.8385 -51.5242 -3.5361 -0.0031 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -469.441171822 Eh
Zero-point correction 0.098237 Eh
Thermal correction to Energy 0.106070 Eh
Thermal correction to Enthalpy 0.107014 Eh
Thermal correction to Gibbs Free Energy 0.065293 Eh
Sum of electronic and zero-point Energies -469.342935 Eh
Sum of electronic and thermal Energies -469.335102 Eh
Sum of electronic and thermal Enthalpies -469.334157 Eh
Sum of electronic and thermal Free Energies -469.375879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8375 0.2467 0.0019 2.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5766 -44.4710 -51.5240 -2.3704 -0.0031 -0.0004

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