GENERAL INFO

Title: 000287290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O4
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: -566.967624189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4943 -1.9959 0.7027 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9960 -57.7311 -57.2780 1.9106 3.1280 -5.3549

JOB |

Energies

Energy Value Units
SCF Done: -566.967598273 Eh
Zero-point correction 0.135442 Eh
Thermal correction to Energy 0.146322 Eh
Thermal correction to Enthalpy 0.147266 Eh
Thermal correction to Gibbs Free Energy 0.098479 Eh
Sum of electronic and zero-point Energies -566.832157 Eh
Sum of electronic and thermal Energies -566.821276 Eh
Sum of electronic and thermal Enthalpies -566.820332 Eh
Sum of electronic and thermal Free Energies -566.869119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 1.5701 -0.5342 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2444 -56.1420 -58.0146 -1.4342 -4.6544 -4.5838

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