GENERAL INFO

Title: 000046656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -565.709496123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -2.1384 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7971 -59.8898 -60.3899 4.6359 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -565.709500726 Eh
Zero-point correction 0.109653 Eh
Thermal correction to Energy 0.120238 Eh
Thermal correction to Enthalpy 0.121183 Eh
Thermal correction to Gibbs Free Energy 0.070792 Eh
Sum of electronic and zero-point Energies -565.599848 Eh
Sum of electronic and thermal Energies -565.589262 Eh
Sum of electronic and thermal Enthalpies -565.588318 Eh
Sum of electronic and thermal Free Energies -565.638709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.1384 -0.0002 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1866 -59.4382 -60.5004 0.0015 -2.7629 0.0006

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