GENERAL INFO

Title: 000131738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -643.015680241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 3.5080 -1.9564 4.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1957 -61.7064 -72.4031 -8.1929 -0.4010 5.2496

JOB |

Energies

Energy Value Units
SCF Done: -643.015668106 Eh
Zero-point correction 0.144736 Eh
Thermal correction to Energy 0.156663 Eh
Thermal correction to Enthalpy 0.157607 Eh
Thermal correction to Gibbs Free Energy 0.105762 Eh
Sum of electronic and zero-point Energies -642.870932 Eh
Sum of electronic and thermal Energies -642.859005 Eh
Sum of electronic and thermal Enthalpies -642.858061 Eh
Sum of electronic and thermal Free Energies -642.909906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9584 3.5212 2.1061 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2101 -62.1605 -73.0425 8.1258 -0.3938 -5.1577

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