GENERAL INFO

Title: 000097663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62545
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: -566.924709328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7472 -0.8660 -1.7837 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9694 -56.5623 -64.6282 -1.3615 -0.1325 -4.5230

JOB |

Energies

Energy Value Units
SCF Done: -566.924708895 Eh
Zero-point correction 0.134267 Eh
Thermal correction to Energy 0.145334 Eh
Thermal correction to Enthalpy 0.146279 Eh
Thermal correction to Gibbs Free Energy 0.096797 Eh
Sum of electronic and zero-point Energies -566.790442 Eh
Sum of electronic and thermal Energies -566.779375 Eh
Sum of electronic and thermal Enthalpies -566.778430 Eh
Sum of electronic and thermal Free Energies -566.827912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9082 -1.1814 -0.9914 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1667 -62.2315 -58.6402 -1.6870 0.6586 -5.5242

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