GENERAL INFO

Title: 000124897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90533
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: -566.933953791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1894 0.8392 1.2391 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3039 -55.8355 -63.0028 8.5655 -2.0909 1.1811

JOB |

Energies

Energy Value Units
SCF Done: -566.933952579 Eh
Zero-point correction 0.134473 Eh
Thermal correction to Energy 0.145630 Eh
Thermal correction to Enthalpy 0.146574 Eh
Thermal correction to Gibbs Free Energy 0.096418 Eh
Sum of electronic and zero-point Energies -566.799479 Eh
Sum of electronic and thermal Energies -566.788323 Eh
Sum of electronic and thermal Enthalpies -566.787378 Eh
Sum of electronic and thermal Free Energies -566.837534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -1.0514 1.0773 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5144 -55.9383 -63.8285 7.9937 2.4528 -0.5571

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