GENERAL INFO

Title: 000178774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104370
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: -565.670161872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3326 -2.6561 0.1313 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3071 -63.7846 -61.2223 -4.4292 3.5899 1.0135

JOB |

Energies

Energy Value Units
SCF Done: -565.670179254 Eh
Zero-point correction 0.112106 Eh
Thermal correction to Energy 0.121647 Eh
Thermal correction to Enthalpy 0.122591 Eh
Thermal correction to Gibbs Free Energy 0.074923 Eh
Sum of electronic and zero-point Energies -565.558074 Eh
Sum of electronic and thermal Energies -565.548532 Eh
Sum of electronic and thermal Enthalpies -565.547588 Eh
Sum of electronic and thermal Free Energies -565.595256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1856 2.7397 -0.7241 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8415 -64.7354 -60.2540 -4.8648 -3.5138 0.2983

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