GENERAL INFO

Title: 000136456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 4
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: -567.003898722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 0.0572 -0.0037 0.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9267 -60.4889 -60.5049 1.1292 11.9510 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -567.003855391 Eh
Zero-point correction 0.136899 Eh
Thermal correction to Energy 0.146806 Eh
Thermal correction to Enthalpy 0.147751 Eh
Thermal correction to Gibbs Free Energy 0.101661 Eh
Sum of electronic and zero-point Energies -566.866956 Eh
Sum of electronic and thermal Energies -566.857049 Eh
Sum of electronic and thermal Enthalpies -566.856105 Eh
Sum of electronic and thermal Free Energies -566.902194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.0053 -0.0578 0.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8842 -51.5889 -60.4158 9.3476 -0.0094 -0.0039

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