GENERAL INFO

Title: 000186796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -490.534925095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 2.3281 -1.4665 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7422 -46.9178 -48.5733 -0.7504 -2.0549 0.5713

JOB |

Energies

Energy Value Units
SCF Done: -490.534924388 Eh
Zero-point correction 0.108364 Eh
Thermal correction to Energy 0.116525 Eh
Thermal correction to Enthalpy 0.117469 Eh
Thermal correction to Gibbs Free Energy 0.074843 Eh
Sum of electronic and zero-point Energies -490.426561 Eh
Sum of electronic and thermal Energies -490.418400 Eh
Sum of electronic and thermal Enthalpies -490.417455 Eh
Sum of electronic and thermal Free Energies -490.460082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7711 2.2154 1.5753 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7772 -47.2578 -48.6170 -1.7233 -0.8769 -0.7950

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