GENERAL INFO

Title: 000162858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101168
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: -565.565235588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 5.3236 -0.0056 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2001 -56.3166 -60.2366 0.0068 2.4473 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -565.565234949 Eh
Zero-point correction 0.110140 Eh
Thermal correction to Energy 0.120493 Eh
Thermal correction to Enthalpy 0.121437 Eh
Thermal correction to Gibbs Free Energy 0.070610 Eh
Sum of electronic and zero-point Energies -565.455095 Eh
Sum of electronic and thermal Energies -565.444742 Eh
Sum of electronic and thermal Enthalpies -565.443798 Eh
Sum of electronic and thermal Free Energies -565.494625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0163 5.3236 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7615 -60.6760 -56.9975 -3.6994 -0.0128 -0.0052

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