GENERAL INFO

Title: 000123196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 3
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: -489.458392531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8445 -0.4182 -0.0006 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -48.5592 -49.2161 8.6465 0.0091 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -489.458389601 Eh
Zero-point correction 0.086941 Eh
Thermal correction to Energy 0.095107 Eh
Thermal correction to Enthalpy 0.096051 Eh
Thermal correction to Gibbs Free Energy 0.052981 Eh
Sum of electronic and zero-point Energies -489.371448 Eh
Sum of electronic and thermal Energies -489.363282 Eh
Sum of electronic and thermal Enthalpies -489.362338 Eh
Sum of electronic and thermal Free Energies -489.405408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7300 -0.9020 0.0027 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8375 -51.9755 -49.2158 11.0865 0.0034 -0.0038

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