GENERAL INFO

Title: 000147637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80713
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: -566.861543163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3628 -1.1736 1.1080 3.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3650 -62.0812 -55.0909 -8.2491 8.8326 2.2807

JOB |

Energies

Energy Value Units
SCF Done: -566.861533503 Eh
Zero-point correction 0.133068 Eh
Thermal correction to Energy 0.143431 Eh
Thermal correction to Enthalpy 0.144375 Eh
Thermal correction to Gibbs Free Energy 0.095902 Eh
Sum of electronic and zero-point Energies -566.728465 Eh
Sum of electronic and thermal Energies -566.718103 Eh
Sum of electronic and thermal Enthalpies -566.717159 Eh
Sum of electronic and thermal Free Energies -566.765632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3971 1.1924 0.9750 3.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6137 -61.8151 -54.7934 -10.3363 -6.4794 -0.3858

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